2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate;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;[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

C156H221N33O82S25 — CID 159832000

IUPAC2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate;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;[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)CCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCO[N+](=O)[O-])cc21.CCN(C(=O)CSCCO[N+](=O)[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)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/3C21H28N4O10S3.C20H31N5O13S3.2C20H26N4O10S3.C17H28N4O10S3.C16H26N4O9S4/c1-3-24(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(18(27)8-5-12-38-25(30)31)16-14-22(9-6-10-36-2)41(34,35)20-15(16)13-19(39-20)40(32,33)21-17(26)7-4-11-37-24(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;1-3-19(14(21)11-30-8-7-29-20(22)23)13-10-18(5-4-6-28-2)33(26,27)16-12(13)9-15(31-16)32(17,24)25/h5-8,11,18H,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);13,16H,3-12,14H2,1-2H3,(H,21,26);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);9,13H,3-8,10-11H2,1-2H3,(H2,17,24,25)/t3*18-;16-;17-;16-;14-;13-/m00000000/s1
InChIKeyNNOOTFBKWVAIIF-GQCDJPNNSA-N
MW4672.31 g/mol
LogP10.60
Rot. Bonds102

About 2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate;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;[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-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate;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;[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 159832000) has the molecular formula C156H221N33O82S25 and a molecular weight of 4672.31 g/mol. Its IUPAC name is 2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate;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;[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 Name2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate;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;[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 CID159832000
Molecular FormulaC156H221N33O82S25
Molecular Weight4672.31 g/mol
Exact Mass4667.72
IUPAC Name2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate;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;[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)CCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCO[N+](=O)[O-])cc21.CCN(C(=O)CSCCO[N+](=O)[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)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/3C21H28N4O10S3.C20H31N5O13S3.2C20H26N4O10S3.C17H28N4O10S3.C16H26N4O9S4/c1-3-24(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(18(27)8-5-12-38-25(30)31)16-14-22(9-6-10-36-2)41(34,35)20-15(16)13-19(39-20)40(32,33)21-17(26)7-4-11-37-24(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;1-3-19(14(21)11-30-8-7-29-20(22)23)13-10-18(5-4-6-28-2)33(26,27)16-12(13)9-15(31-16)32(17,24)25/h5-8,11,18H,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);13,16H,3-12,14H2,1-2H3,(H,21,26);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);9,13H,3-8,10-11H2,1-2H3,(H2,17,24,25)/t3*18-;16-;17-;16-;14-;13-/m00000000/s1
InChIKeyNNOOTFBKWVAIIF-GQCDJPNNSA-N
XLogP10.60
TPSA1546.43 Ų
H-Bond Donors8
H-Bond Acceptors91
Rotatable Bonds102
Heavy Atoms296
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004672.31
LogP ≤ 510.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1091

Analyze 2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate;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;[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-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate;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;[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-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate;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;[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 159832000) is 2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate;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;[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-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate;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;[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-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate;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;[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)CCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCO[N+](=O)[O-])cc21.CCN(C(=O)CSCCO[N+](=O)[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)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-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate;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;[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 NNOOTFBKWVAIIF-GQCDJPNNSA-N. The full InChI is InChI=1S/3C21H28N4O10S3.C20H31N5O13S3.2C20H26N4O10S3.C17H28N4O10S3.C16H26N4O9S4/c1-3-24(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(18(27)8-5-12-38-25(30)31)16-14-22(9-6-10-36-2)41(34,35)20-15(16)13-19(39-20)40(32,33)21-17(26)7-4-11-37-24(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;1-3-19(14(21)11-30-8-7-29-20(22)23)13-10-18(5-4-6-28-2)33(26,27)16-12(13)9-15(31-16)32(17,24)25/h5-8,11,18H,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);13,16H,3-12,14H2,1-2H3,(H,21,26);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);9,13H,3-8,10-11H2,1-2H3,(H2,17,24,25)/t3*18-;16-;17-;16-;14-;13-/m00000000/s1.
What are the key properties of 2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate;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;[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-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate;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;[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 4672.31 g/mol, XLogP of 10.60, 102 rotatable bonds, 8 hydrogen bond donors, and 91 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-6-(4-nitrooxybutanoylsulfamoyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-4-oxobutyl] nitrate;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;[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 159832000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).