2-[2-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate

C140H176N24O71S25 — CID 159943228

IUPAC2-[2-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
SMILESCCN(C(=O)CSCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCCCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1cccc(CO[N+](=O)[O-])c1)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1ccccc1CO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1cccc(CO[N+](=O)[O-])c1)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1ccccc1CO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/3C19H23N3O9S3.3C18H21N3O9S3.C15H23N3O9S3.C14H21N3O8S4/c1-3-21(19(23)30-10-13-4-6-14(7-5-13)11-31-22(24)25)16-8-12(2)33(26,27)18-15(16)9-17(32-18)34(20,28)29;1-3-21(19(23)30-10-13-5-4-6-14(8-13)11-31-22(24)25)16-7-12(2)33(26,27)18-15(16)9-17(32-18)34(20,28)29;1-3-21(19(23)30-10-13-6-4-5-7-14(13)11-31-22(24)25)16-8-12(2)33(26,27)18-15(16)9-17(32-18)34(20,28)29;1-3-20(18(22)30-13-6-4-12(5-7-13)10-29-21(23)24)15-8-11(2)32(25,26)17-14(15)9-16(31-17)33(19,27)28;1-3-20(18(22)30-13-6-4-5-12(8-13)10-29-21(23)24)15-7-11(2)32(25,26)17-14(15)9-16(31-17)33(19,27)28;1-3-20(18(22)30-15-7-5-4-6-12(15)10-29-21(23)24)14-8-11(2)32(25,26)17-13(14)9-16(31-17)33(19,27)28;1-3-17(15(19)26-6-4-5-7-27-18(20)21)12-8-10(2)29(22,23)14-11(12)9-13(28-14)30(16,24)25;1-3-16(12(18)8-26-5-4-25-17(19)20)11-6-9(2)28(21,22)14-10(11)7-13(27-14)29(15,23)24/h4-7,9,12,16H,3,8,10-11H2,1-2H3,(H2,20,28,29);4-6,8-9,12,16H,3,7,10-11H2,1-2H3,(H2,20,28,29);4-7,9,12,16H,3,8,10-11H2,1-2H3,(H2,20,28,29);4-7,9,11,15H,3,8,10H2,1-2H3,(H2,19,27,28);4-6,8-9,11,15H,3,7,10H2,1-2H3,(H2,19,27,28);4-7,9,11,14H,3,8,10H2,1-2H3,(H2,19,27,28);9-10,12H,3-8H2,1-2H3,(H2,16,24,25);7,9,11H,3-6,8H2,1-2H3,(H2,15,23,24)/t3*12?,16-;2*11?,15-;11?,14-;10?,12-;9?,11-/m00000000/s1
InChIKeyOBDSSEIXQOFDPC-IYWUZLMHSA-N
MW4132.72 g/mol
LogP16.05
Rot. Bonds63

About 2-[2-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate

2-[2-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (PubChem CID 159943228) has the molecular formula C140H176N24O71S25 and a molecular weight of 4132.72 g/mol. Its IUPAC name is 2-[2-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.

Molecular Properties

Compound Name2-[2-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
PubChem CID159943228
Molecular FormulaC140H176N24O71S25
Molecular Weight4132.72 g/mol
Exact Mass4128.39
IUPAC Name2-[2-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
SMILESCCN(C(=O)CSCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCCCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1cccc(CO[N+](=O)[O-])c1)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1ccccc1CO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1cccc(CO[N+](=O)[O-])c1)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1ccccc1CO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/3C19H23N3O9S3.3C18H21N3O9S3.C15H23N3O9S3.C14H21N3O8S4/c1-3-21(19(23)30-10-13-4-6-14(7-5-13)11-31-22(24)25)16-8-12(2)33(26,27)18-15(16)9-17(32-18)34(20,28)29;1-3-21(19(23)30-10-13-5-4-6-14(8-13)11-31-22(24)25)16-7-12(2)33(26,27)18-15(16)9-17(32-18)34(20,28)29;1-3-21(19(23)30-10-13-6-4-5-7-14(13)11-31-22(24)25)16-8-12(2)33(26,27)18-15(16)9-17(32-18)34(20,28)29;1-3-20(18(22)30-13-6-4-12(5-7-13)10-29-21(23)24)15-8-11(2)32(25,26)17-14(15)9-16(31-17)33(19,27)28;1-3-20(18(22)30-13-6-4-5-12(8-13)10-29-21(23)24)15-7-11(2)32(25,26)17-14(15)9-16(31-17)33(19,27)28;1-3-20(18(22)30-15-7-5-4-6-12(15)10-29-21(23)24)14-8-11(2)32(25,26)17-13(14)9-16(31-17)33(19,27)28;1-3-17(15(19)26-6-4-5-7-27-18(20)21)12-8-10(2)29(22,23)14-11(12)9-13(28-14)30(16,24)25;1-3-16(12(18)8-26-5-4-25-17(19)20)11-6-9(2)28(21,22)14-10(11)7-13(27-14)29(15,23)24/h4-7,9,12,16H,3,8,10-11H2,1-2H3,(H2,20,28,29);4-6,8-9,12,16H,3,7,10-11H2,1-2H3,(H2,20,28,29);4-7,9,12,16H,3,8,10-11H2,1-2H3,(H2,20,28,29);4-7,9,11,15H,3,8,10H2,1-2H3,(H2,19,27,28);4-6,8-9,11,15H,3,7,10H2,1-2H3,(H2,19,27,28);4-7,9,11,14H,3,8,10H2,1-2H3,(H2,19,27,28);9-10,12H,3-8H2,1-2H3,(H2,16,24,25);7,9,11H,3-6,8H2,1-2H3,(H2,15,23,24)/t3*12?,16-;2*11?,15-;11?,14-;10?,12-;9?,11-/m00000000/s1
InChIKeyOBDSSEIXQOFDPC-IYWUZLMHSA-N
XLogP16.05
TPSA1400.45 Ų
H-Bond Donors8
H-Bond Acceptors80
Rotatable Bonds63
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004132.72
LogP ≤ 516.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1080

Analyze 2-[2-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate with MolForge

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What is the IUPAC name of 2-[2-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The IUPAC name of 2-[2-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate (CID 159943228) is 2-[2-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate.
What is the SMILES notation for 2-[2-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The canonical SMILES for 2-[2-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is CCN(C(=O)CSCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCCCCO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1cccc(CO[N+](=O)[O-])c1)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)OCc1ccccc1CO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1ccc(CO[N+](=O)[O-])cc1)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1cccc(CO[N+](=O)[O-])c1)[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)Oc1ccccc1CO[N+](=O)[O-])[C@H]1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of 2-[2-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
The InChIKey is OBDSSEIXQOFDPC-IYWUZLMHSA-N. The full InChI is InChI=1S/3C19H23N3O9S3.3C18H21N3O9S3.C15H23N3O9S3.C14H21N3O8S4/c1-3-21(19(23)30-10-13-4-6-14(7-5-13)11-31-22(24)25)16-8-12(2)33(26,27)18-15(16)9-17(32-18)34(20,28)29;1-3-21(19(23)30-10-13-5-4-6-14(8-13)11-31-22(24)25)16-7-12(2)33(26,27)18-15(16)9-17(32-18)34(20,28)29;1-3-21(19(23)30-10-13-6-4-5-7-14(13)11-31-22(24)25)16-8-12(2)33(26,27)18-15(16)9-17(32-18)34(20,28)29;1-3-20(18(22)30-13-6-4-12(5-7-13)10-29-21(23)24)15-8-11(2)32(25,26)17-14(15)9-16(31-17)33(19,27)28;1-3-20(18(22)30-13-6-4-5-12(8-13)10-29-21(23)24)15-7-11(2)32(25,26)17-14(15)9-16(31-17)33(19,27)28;1-3-20(18(22)30-15-7-5-4-6-12(15)10-29-21(23)24)14-8-11(2)32(25,26)17-13(14)9-16(31-17)33(19,27)28;1-3-17(15(19)26-6-4-5-7-27-18(20)21)12-8-10(2)29(22,23)14-11(12)9-13(28-14)30(16,24)25;1-3-16(12(18)8-26-5-4-25-17(19)20)11-6-9(2)28(21,22)14-10(11)7-13(27-14)29(15,23)24/h4-7,9,12,16H,3,8,10-11H2,1-2H3,(H2,20,28,29);4-6,8-9,12,16H,3,7,10-11H2,1-2H3,(H2,20,28,29);4-7,9,12,16H,3,8,10-11H2,1-2H3,(H2,20,28,29);4-7,9,11,15H,3,8,10H2,1-2H3,(H2,19,27,28);4-6,8-9,11,15H,3,7,10H2,1-2H3,(H2,19,27,28);4-7,9,11,14H,3,8,10H2,1-2H3,(H2,19,27,28);9-10,12H,3-8H2,1-2H3,(H2,16,24,25);7,9,11H,3-6,8H2,1-2H3,(H2,15,23,24)/t3*12?,16-;2*11?,15-;11?,14-;10?,12-;9?,11-/m00000000/s1.
What are the key properties of 2-[2-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate?
2-[2-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate has a molecular weight of 4132.72 g/mol, XLogP of 16.05, 63 rotatable bonds, 8 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]sulfanylethyl nitrate;4-nitrooxybutyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl] N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[2-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-ethyl-N-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate is sourced from PubChem (CID 159943228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).