[2-acetamido-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxopropyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate

C161H223N33O82S24 — CID 161484914

IUPAC[2-acetamido-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxopropyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
SMILESCCN(C(=O)C(COC(=O)CCCO[N+](=O)[O-])NC(C)=O)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCCCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1cccc(CO[N+](=O)[O-])c1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1ccccc1CO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1cccc(CO[N+](=O)[O-])c1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1ccccc1CO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C21H33N5O12S3.3C21H28N4O10S3.3C20H26N4O10S3.C17H28N4O10S3/c1-4-25(20(29)16(23-14(2)27)13-37-18(28)7-5-10-38-26(30)31)17-12-24(8-6-9-36-3)41(34,35)21-15(17)11-19(39-21)40(22,32)33;1-3-24(21(26)34-13-15-5-7-16(8-6-15)14-35-25(27)28)18-12-23(9-4-10-33-2)38(31,32)20-17(18)11-19(36-20)37(22,29)30;1-3-24(21(26)34-13-15-6-4-7-16(10-15)14-35-25(27)28)18-12-23(8-5-9-33-2)38(31,32)20-17(18)11-19(36-20)37(22,29)30;1-3-24(21(26)34-13-15-7-4-5-8-16(15)14-35-25(27)28)18-12-23(9-6-10-33-2)38(31,32)20-17(18)11-19(36-20)37(22,29)30;1-3-23(20(25)34-15-7-5-14(6-8-15)13-33-24(26)27)17-12-22(9-4-10-32-2)37(30,31)19-16(17)11-18(35-19)36(21,28)29;1-3-23(20(25)34-15-7-4-6-14(10-15)13-33-24(26)27)17-12-22(8-5-9-32-2)37(30,31)19-16(17)11-18(35-19)36(21,28)29;1-3-23(20(25)34-17-8-5-4-7-14(17)13-33-24(26)27)16-12-22(9-6-10-32-2)37(30,31)19-15(16)11-18(35-19)36(21,28)29;1-3-20(17(22)30-9-4-5-10-31-21(23)24)14-12-19(7-6-8-29-2)34(27,28)16-13(14)11-15(32-16)33(18,25)26/h11,16-17H,4-10,12-13H2,1-3H3,(H,23,27)(H2,22,32,33);5-8,11,18H,3-4,9-10,12-14H2,1-2H3,(H2,22,29,30);4,6-7,10-11,18H,3,5,8-9,12-14H2,1-2H3,(H2,22,29,30);4-5,7-8,11,18H,3,6,9-10,12-14H2,1-2H3,(H2,22,29,30);5-8,11,17H,3-4,9-10,12-13H2,1-2H3,(H2,21,28,29);4,6-7,10-11,17H,3,5,8-9,12-13H2,1-2H3,(H2,21,28,29);4-5,7-8,11,16H,3,6,9-10,12-13H2,1-2H3,(H2,21,28,29);11,14H,3-10,12H2,1-2H3,(H2,18,25,26)/t16?,17-;3*18-;2*17-;16-;14-/m00000000/s1
InChIKeyWEVVGHBVLCSILS-UAAPRSGFSA-N
MW4702.31 g/mol
LogP10.94
Rot. Bonds98

About [2-acetamido-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxopropyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate

[2-acetamido-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxopropyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate (PubChem CID 161484914) has the molecular formula C161H223N33O82S24 and a molecular weight of 4702.31 g/mol. Its IUPAC name is [2-acetamido-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxopropyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate.

Molecular Properties

Compound Name[2-acetamido-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxopropyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
PubChem CID161484914
Molecular FormulaC161H223N33O82S24
Molecular Weight4702.31 g/mol
Exact Mass4697.76
IUPAC Name[2-acetamido-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxopropyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate
SMILESCCN(C(=O)C(COC(=O)CCCO[N+](=O)[O-])NC(C)=O)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCCCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1cccc(CO[N+](=O)[O-])c1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1ccccc1CO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1cccc(CO[N+](=O)[O-])c1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1ccccc1CO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C21H33N5O12S3.3C21H28N4O10S3.3C20H26N4O10S3.C17H28N4O10S3/c1-4-25(20(29)16(23-14(2)27)13-37-18(28)7-5-10-38-26(30)31)17-12-24(8-6-9-36-3)41(34,35)21-15(17)11-19(39-21)40(22,32)33;1-3-24(21(26)34-13-15-5-7-16(8-6-15)14-35-25(27)28)18-12-23(9-4-10-33-2)38(31,32)20-17(18)11-19(36-20)37(22,29)30;1-3-24(21(26)34-13-15-6-4-7-16(10-15)14-35-25(27)28)18-12-23(8-5-9-33-2)38(31,32)20-17(18)11-19(36-20)37(22,29)30;1-3-24(21(26)34-13-15-7-4-5-8-16(15)14-35-25(27)28)18-12-23(9-6-10-33-2)38(31,32)20-17(18)11-19(36-20)37(22,29)30;1-3-23(20(25)34-15-7-5-14(6-8-15)13-33-24(26)27)17-12-22(9-4-10-32-2)37(30,31)19-16(17)11-18(35-19)36(21,28)29;1-3-23(20(25)34-15-7-4-6-14(10-15)13-33-24(26)27)17-12-22(8-5-9-32-2)37(30,31)19-16(17)11-18(35-19)36(21,28)29;1-3-23(20(25)34-17-8-5-4-7-14(17)13-33-24(26)27)16-12-22(9-6-10-32-2)37(30,31)19-15(16)11-18(35-19)36(21,28)29;1-3-20(17(22)30-9-4-5-10-31-21(23)24)14-12-19(7-6-8-29-2)34(27,28)16-13(14)11-15(32-16)33(18,25)26/h11,16-17H,4-10,12-13H2,1-3H3,(H,23,27)(H2,22,32,33);5-8,11,18H,3-4,9-10,12-14H2,1-2H3,(H2,22,29,30);4,6-7,10-11,18H,3,5,8-9,12-14H2,1-2H3,(H2,22,29,30);4-5,7-8,11,18H,3,6,9-10,12-14H2,1-2H3,(H2,22,29,30);5-8,11,17H,3-4,9-10,12-13H2,1-2H3,(H2,21,28,29);4,6-7,10-11,17H,3,5,8-9,12-13H2,1-2H3,(H2,21,28,29);4-5,7-8,11,16H,3,6,9-10,12-13H2,1-2H3,(H2,21,28,29);11,14H,3-10,12H2,1-2H3,(H2,18,25,26)/t16?,17-;3*18-;2*17-;16-;14-/m00000000/s1
InChIKeyWEVVGHBVLCSILS-UAAPRSGFSA-N
XLogP10.94
TPSA1555.61 Ų
H-Bond Donors9
H-Bond Acceptors90
Rotatable Bonds98
Heavy Atoms300
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004702.31
LogP ≤ 510.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1090

Analyze [2-acetamido-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxopropyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate with MolForge

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What is the IUPAC name of [2-acetamido-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxopropyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The IUPAC name of [2-acetamido-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxopropyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate (CID 161484914) is [2-acetamido-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxopropyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate.
What is the SMILES notation for [2-acetamido-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxopropyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The canonical SMILES for [2-acetamido-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxopropyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate is CCN(C(=O)C(COC(=O)CCCO[N+](=O)[O-])NC(C)=O)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCCCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1cccc(CO[N+](=O)[O-])c1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1ccccc1CO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1cccc(CO[N+](=O)[O-])c1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1ccccc1CO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of [2-acetamido-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxopropyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
The InChIKey is WEVVGHBVLCSILS-UAAPRSGFSA-N. The full InChI is InChI=1S/C21H33N5O12S3.3C21H28N4O10S3.3C20H26N4O10S3.C17H28N4O10S3/c1-4-25(20(29)16(23-14(2)27)13-37-18(28)7-5-10-38-26(30)31)17-12-24(8-6-9-36-3)41(34,35)21-15(17)11-19(39-21)40(22,32)33;1-3-24(21(26)34-13-15-5-7-16(8-6-15)14-35-25(27)28)18-12-23(9-4-10-33-2)38(31,32)20-17(18)11-19(36-20)37(22,29)30;1-3-24(21(26)34-13-15-6-4-7-16(10-15)14-35-25(27)28)18-12-23(8-5-9-33-2)38(31,32)20-17(18)11-19(36-20)37(22,29)30;1-3-24(21(26)34-13-15-7-4-5-8-16(15)14-35-25(27)28)18-12-23(9-6-10-33-2)38(31,32)20-17(18)11-19(36-20)37(22,29)30;1-3-23(20(25)34-15-7-5-14(6-8-15)13-33-24(26)27)17-12-22(9-4-10-32-2)37(30,31)19-16(17)11-18(35-19)36(21,28)29;1-3-23(20(25)34-15-7-4-6-14(10-15)13-33-24(26)27)17-12-22(8-5-9-32-2)37(30,31)19-16(17)11-18(35-19)36(21,28)29;1-3-23(20(25)34-17-8-5-4-7-14(17)13-33-24(26)27)16-12-22(9-6-10-32-2)37(30,31)19-15(16)11-18(35-19)36(21,28)29;1-3-20(17(22)30-9-4-5-10-31-21(23)24)14-12-19(7-6-8-29-2)34(27,28)16-13(14)11-15(32-16)33(18,25)26/h11,16-17H,4-10,12-13H2,1-3H3,(H,23,27)(H2,22,32,33);5-8,11,18H,3-4,9-10,12-14H2,1-2H3,(H2,22,29,30);4,6-7,10-11,18H,3,5,8-9,12-14H2,1-2H3,(H2,22,29,30);4-5,7-8,11,18H,3,6,9-10,12-14H2,1-2H3,(H2,22,29,30);5-8,11,17H,3-4,9-10,12-13H2,1-2H3,(H2,21,28,29);4,6-7,10-11,17H,3,5,8-9,12-13H2,1-2H3,(H2,21,28,29);4-5,7-8,11,16H,3,6,9-10,12-13H2,1-2H3,(H2,21,28,29);11,14H,3-10,12H2,1-2H3,(H2,18,25,26)/t16?,17-;3*18-;2*17-;16-;14-/m00000000/s1.
What are the key properties of [2-acetamido-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxopropyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate?
[2-acetamido-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxopropyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate has a molecular weight of 4702.31 g/mol, XLogP of 10.94, 98 rotatable bonds, 9 hydrogen bond donors, and 90 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxopropyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamate is sourced from PubChem (CID 161484914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).