2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;2-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]methyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate

C152H210N30O76S25 — CID 158941874

IUPAC2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;2-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]methyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate
SMILESCCC(COC(=O)N(CC)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21)O[N+](=O)[O-].CCN(C(=O)/C=C/c1ccc(OC(=O)CCCO[N+](=O)[O-])c(OC)c1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)COCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)c1ccc(CO[N+](=O)[O-])cc1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)c1cccc(CO[N+](=O)[O-])c1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)c1ccccc1CO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CSCCO[N+](=O)[O-])cc21.CCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCc3ccccc3CO[N+](=O)[O-])cc21
InChIInChI=1S/C26H34N4O12S3.3C20H26N4O9S3.C19H23N3O9S3.C17H28N4O10S3.C16H26N4O10S3.C14H21N3O8S4/c1-4-29(20-17-28(12-6-13-39-2)45(37,38)26-19(20)16-25(43-26)44(27,35)36)23(31)11-9-18-8-10-21(22(15-18)40-3)42-24(32)7-5-14-41-30(33)34;1-3-23(19(25)15-7-5-14(6-8-15)13-33-24(26)27)17-12-22(9-4-10-32-2)36(30,31)20-16(17)11-18(34-20)35(21,28)29;1-3-23(19(25)15-7-4-6-14(10-15)13-33-24(26)27)17-12-22(8-5-9-32-2)36(30,31)20-16(17)11-18(34-20)35(21,28)29;1-3-23(19(25)15-8-5-4-7-14(15)13-33-24(26)27)17-12-22(9-6-10-32-2)36(30,31)20-16(17)11-18(34-20)35(21,28)29;1-3-20-16-8-12(2)33(26,27)18-15(16)9-17(32-18)34(28,29)21-19(23)30-10-13-6-4-5-7-14(13)11-31-22(24)25;1-4-12(31-21(23)24)11-30-17(22)20(5-2)14-10-19(7-6-8-29-3)34(27,28)16-13(14)9-15(32-16)33(18,25)26;1-3-19(14(21)11-29-7-8-30-20(22)23)13-10-18(5-4-6-28-2)33(26,27)16-12(13)9-15(31-16)32(17,24)25;1-3-15-11-6-9(2)28(21,22)14-10(11)7-13(27-14)29(23,24)16-12(18)8-26-5-4-25-17(19)20/h8-11,15-16,20H,4-7,12-14,17H2,1-3H3,(H2,27,35,36);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);4-5,7-8,11,17H,3,6,9-10,12-13H2,1-2H3,(H2,21,28,29);4-7,9,12,16,20H,3,8,10-11H2,1-2H3,(H,21,23);9,12,14H,4-8,10-11H2,1-3H3,(H2,18,25,26);9,13H,3-8,10-11H2,1-2H3,(H2,17,24,25);7,9,11,15H,3-6,8H2,1-2H3,(H,16,18)/b11-9+;;;;;;;/t20-;3*17-;12?,16-;12?,14-;13-;9?,11-/m00000000/s1
InChIKeyJKIUZXOKLGNMHS-YKDUIBIISA-N
MW4475.16 g/mol
LogP9.46
Rot. Bonds93

About 2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;2-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]methyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate

2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;2-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]methyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate (PubChem CID 158941874) has the molecular formula C152H210N30O76S25 and a molecular weight of 4475.16 g/mol. Its IUPAC name is 2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;2-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]methyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate.

Molecular Properties

Compound Name2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;2-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]methyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate
PubChem CID158941874
Molecular FormulaC152H210N30O76S25
Molecular Weight4475.16 g/mol
Exact Mass4470.65
IUPAC Name2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;2-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]methyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate
SMILESCCC(COC(=O)N(CC)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21)O[N+](=O)[O-].CCN(C(=O)/C=C/c1ccc(OC(=O)CCCO[N+](=O)[O-])c(OC)c1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)COCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)c1ccc(CO[N+](=O)[O-])cc1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)c1cccc(CO[N+](=O)[O-])c1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)c1ccccc1CO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CSCCO[N+](=O)[O-])cc21.CCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCc3ccccc3CO[N+](=O)[O-])cc21
InChIInChI=1S/C26H34N4O12S3.3C20H26N4O9S3.C19H23N3O9S3.C17H28N4O10S3.C16H26N4O10S3.C14H21N3O8S4/c1-4-29(20-17-28(12-6-13-39-2)45(37,38)26-19(20)16-25(43-26)44(27,35)36)23(31)11-9-18-8-10-21(22(15-18)40-3)42-24(32)7-5-14-41-30(33)34;1-3-23(19(25)15-7-5-14(6-8-15)13-33-24(26)27)17-12-22(9-4-10-32-2)36(30,31)20-16(17)11-18(34-20)35(21,28)29;1-3-23(19(25)15-7-4-6-14(10-15)13-33-24(26)27)17-12-22(8-5-9-32-2)36(30,31)20-16(17)11-18(34-20)35(21,28)29;1-3-23(19(25)15-8-5-4-7-14(15)13-33-24(26)27)17-12-22(9-6-10-32-2)36(30,31)20-16(17)11-18(34-20)35(21,28)29;1-3-20-16-8-12(2)33(26,27)18-15(16)9-17(32-18)34(28,29)21-19(23)30-10-13-6-4-5-7-14(13)11-31-22(24)25;1-4-12(31-21(23)24)11-30-17(22)20(5-2)14-10-19(7-6-8-29-3)34(27,28)16-13(14)9-15(32-16)33(18,25)26;1-3-19(14(21)11-29-7-8-30-20(22)23)13-10-18(5-4-6-28-2)33(26,27)16-12(13)9-15(31-16)32(17,24)25;1-3-15-11-6-9(2)28(21,22)14-10(11)7-13(27-14)29(23,24)16-12(18)8-26-5-4-25-17(19)20/h8-11,15-16,20H,4-7,12-14,17H2,1-3H3,(H2,27,35,36);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);4-5,7-8,11,17H,3,6,9-10,12-13H2,1-2H3,(H2,21,28,29);4-7,9,12,16,20H,3,8,10-11H2,1-2H3,(H,21,23);9,12,14H,4-8,10-11H2,1-3H3,(H2,18,25,26);9,13H,3-8,10-11H2,1-2H3,(H2,17,24,25);7,9,11,15H,3-6,8H2,1-2H3,(H,16,18)/b11-9+;;;;;;;/t20-;3*17-;12?,16-;12?,14-;13-;9?,11-/m00000000/s1
InChIKeyJKIUZXOKLGNMHS-YKDUIBIISA-N
XLogP9.46
TPSA1463.48 Ų
H-Bond Donors10
H-Bond Acceptors87
Rotatable Bonds93
Heavy Atoms283
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004475.16
LogP ≤ 59.46
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1087

Analyze 2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;2-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]methyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate with MolForge

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What is the IUPAC name of 2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;2-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]methyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate?
The IUPAC name of 2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;2-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]methyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate (CID 158941874) is 2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;2-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]methyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate.
What is the SMILES notation for 2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;2-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]methyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate?
The canonical SMILES for 2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;2-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]methyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate is CCC(COC(=O)N(CC)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21)O[N+](=O)[O-].CCN(C(=O)/C=C/c1ccc(OC(=O)CCCO[N+](=O)[O-])c(OC)c1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)COCCO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)c1ccc(CO[N+](=O)[O-])cc1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)c1cccc(CO[N+](=O)[O-])c1)[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)c1ccccc1CO[N+](=O)[O-])[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CSCCO[N+](=O)[O-])cc21.CCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCc3ccccc3CO[N+](=O)[O-])cc21.
What is the InChIKey of 2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;2-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]methyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate?
The InChIKey is JKIUZXOKLGNMHS-YKDUIBIISA-N. The full InChI is InChI=1S/C26H34N4O12S3.3C20H26N4O9S3.C19H23N3O9S3.C17H28N4O10S3.C16H26N4O10S3.C14H21N3O8S4/c1-4-29(20-17-28(12-6-13-39-2)45(37,38)26-19(20)16-25(43-26)44(27,35)36)23(31)11-9-18-8-10-21(22(15-18)40-3)42-24(32)7-5-14-41-30(33)34;1-3-23(19(25)15-7-5-14(6-8-15)13-33-24(26)27)17-12-22(9-4-10-32-2)36(30,31)20-16(17)11-18(34-20)35(21,28)29;1-3-23(19(25)15-7-4-6-14(10-15)13-33-24(26)27)17-12-22(8-5-9-32-2)36(30,31)20-16(17)11-18(34-20)35(21,28)29;1-3-23(19(25)15-8-5-4-7-14(15)13-33-24(26)27)17-12-22(9-6-10-32-2)36(30,31)20-16(17)11-18(34-20)35(21,28)29;1-3-20-16-8-12(2)33(26,27)18-15(16)9-17(32-18)34(28,29)21-19(23)30-10-13-6-4-5-7-14(13)11-31-22(24)25;1-4-12(31-21(23)24)11-30-17(22)20(5-2)14-10-19(7-6-8-29-3)34(27,28)16-13(14)9-15(32-16)33(18,25)26;1-3-19(14(21)11-29-7-8-30-20(22)23)13-10-18(5-4-6-28-2)33(26,27)16-12(13)9-15(31-16)32(17,24)25;1-3-15-11-6-9(2)28(21,22)14-10(11)7-13(27-14)29(23,24)16-12(18)8-26-5-4-25-17(19)20/h8-11,15-16,20H,4-7,12-14,17H2,1-3H3,(H2,27,35,36);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);4-5,7-8,11,17H,3,6,9-10,12-13H2,1-2H3,(H2,21,28,29);4-7,9,12,16,20H,3,8,10-11H2,1-2H3,(H,21,23);9,12,14H,4-8,10-11H2,1-3H3,(H2,18,25,26);9,13H,3-8,10-11H2,1-2H3,(H2,17,24,25);7,9,11,15H,3-6,8H2,1-2H3,(H,16,18)/b11-9+;;;;;;;/t20-;3*17-;12?,16-;12?,14-;13-;9?,11-/m00000000/s1.
What are the key properties of 2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;2-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]methyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate?
2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;2-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]methyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate has a molecular weight of 4475.16 g/mol, XLogP of 9.46, 93 rotatable bonds, 10 hydrogen bond donors, and 87 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate;2-[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[2-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[3-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;[4-[ethyl-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]carbamoyl]phenyl]methyl nitrate;2-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]methyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate is sourced from PubChem (CID 158941874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).