[2-acetamido-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxopropyl] 4-nitrooxybutanoate;2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylcarbamoyl]-2-methoxyphenyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate

C146H209N29O76S21 — CID 158837858

IUPAC[2-acetamido-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxopropyl] 4-nitrooxybutanoate;2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylcarbamoyl]-2-methoxyphenyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)/C=C/c3ccc(OC(=O)CCCO[N+](=O)[O-])c(OC)c3)cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)C(COC(=O)CCCO[N+](=O)[O-])NC(C)=O)cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)COCCO[N+](=O)[O-])cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCO[N+](=O)[O-])cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCc3ccc(CO[N+](=O)[O-])cc3)cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCc3cccc(CO[N+](=O)[O-])c3)cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)c3ccc(OC(=O)CCCO[N+](=O)[O-])c(OC)c3)cc21
InChIInChI=1S/C26H34N4O12S3.C24H32N4O12S3.C21H33N5O12S3.2C21H28N4O10S3.C17H28N4O10S3.C16H26N4O10S3/c1-4-27-20-17-29(12-6-13-39-2)45(37,38)26-19(20)16-25(43-26)44(35,36)28-23(31)11-9-18-8-10-21(22(15-18)40-3)42-24(32)7-5-14-41-30(33)34;1-4-25-18-15-27(10-6-11-37-2)43(35,36)24-17(18)14-22(41-24)42(33,34)26-23(30)16-8-9-19(20(13-16)38-3)40-21(29)7-5-12-39-28(31)32;1-4-22-16-12-25(8-6-9-36-3)41(34,35)21-15(16)11-19(39-21)40(32,33)24-20(29)17(23-14(2)27)13-37-18(28)7-5-10-38-26(30)31;1-3-22-18-12-24(9-4-10-33-2)38(31,32)20-17(18)11-19(36-20)37(29,30)23-21(26)34-13-15-5-7-16(8-6-15)14-35-25(27)28;1-3-22-18-12-24(8-5-9-33-2)38(31,32)20-17(18)11-19(36-20)37(29,30)23-21(26)34-13-15-6-4-7-16(10-15)14-35-25(27)28;1-3-18-14-12-20(7-6-8-29-2)34(27,28)16-13(14)11-15(32-16)33(25,26)19-17(22)30-9-4-5-10-31-21(23)24;1-3-17-13-10-19(5-4-6-28-2)33(26,27)16-12(13)9-15(31-16)32(24,25)18-14(21)11-29-7-8-30-20(22)23/h8-11,15-16,20,27H,4-7,12-14,17H2,1-3H3,(H,28,31);8-9,13-14,18,25H,4-7,10-12,15H2,1-3H3,(H,26,30);11,16-17,22H,4-10,12-13H2,1-3H3,(H,23,27)(H,24,29);5-8,11,18,22H,3-4,9-10,12-14H2,1-2H3,(H,23,26);4,6-7,10-11,18,22H,3,5,8-9,12-14H2,1-2H3,(H,23,26);11,14,18H,3-10,12H2,1-2H3,(H,19,22);9,13,17H,3-8,10-11H2,1-2H3,(H,18,21)/b11-9+;;;;;;/t20-;18-;16-,17?;2*18-;14-;13-/m0000000/s1
InChIKeyIXWBKAZRTIOBAY-TVMACGPKSA-N
MW4259.81 g/mol
LogP6.44
Rot. Bonds104

About [2-acetamido-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxopropyl] 4-nitrooxybutanoate;2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylcarbamoyl]-2-methoxyphenyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate

[2-acetamido-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxopropyl] 4-nitrooxybutanoate;2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylcarbamoyl]-2-methoxyphenyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate (PubChem CID 158837858) has the molecular formula C146H209N29O76S21 and a molecular weight of 4259.81 g/mol. Its IUPAC name is [2-acetamido-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxopropyl] 4-nitrooxybutanoate;2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylcarbamoyl]-2-methoxyphenyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate.

Molecular Properties

Compound Name[2-acetamido-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxopropyl] 4-nitrooxybutanoate;2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylcarbamoyl]-2-methoxyphenyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate
PubChem CID158837858
Molecular FormulaC146H209N29O76S21
Molecular Weight4259.81 g/mol
Exact Mass4255.75
IUPAC Name[2-acetamido-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxopropyl] 4-nitrooxybutanoate;2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylcarbamoyl]-2-methoxyphenyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate
SMILESCCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)/C=C/c3ccc(OC(=O)CCCO[N+](=O)[O-])c(OC)c3)cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)C(COC(=O)CCCO[N+](=O)[O-])NC(C)=O)cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)COCCO[N+](=O)[O-])cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCO[N+](=O)[O-])cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCc3ccc(CO[N+](=O)[O-])cc3)cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCc3cccc(CO[N+](=O)[O-])c3)cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)c3ccc(OC(=O)CCCO[N+](=O)[O-])c(OC)c3)cc21
InChIInChI=1S/C26H34N4O12S3.C24H32N4O12S3.C21H33N5O12S3.2C21H28N4O10S3.C17H28N4O10S3.C16H26N4O10S3/c1-4-27-20-17-29(12-6-13-39-2)45(37,38)26-19(20)16-25(43-26)44(35,36)28-23(31)11-9-18-8-10-21(22(15-18)40-3)42-24(32)7-5-14-41-30(33)34;1-4-25-18-15-27(10-6-11-37-2)43(35,36)24-17(18)14-22(41-24)42(33,34)26-23(30)16-8-9-19(20(13-16)38-3)40-21(29)7-5-12-39-28(31)32;1-4-22-16-12-25(8-6-9-36-3)41(34,35)21-15(16)11-19(39-21)40(32,33)24-20(29)17(23-14(2)27)13-37-18(28)7-5-10-38-26(30)31;1-3-22-18-12-24(9-4-10-33-2)38(31,32)20-17(18)11-19(36-20)37(29,30)23-21(26)34-13-15-5-7-16(8-6-15)14-35-25(27)28;1-3-22-18-12-24(8-5-9-33-2)38(31,32)20-17(18)11-19(36-20)37(29,30)23-21(26)34-13-15-6-4-7-16(10-15)14-35-25(27)28;1-3-18-14-12-20(7-6-8-29-2)34(27,28)16-13(14)11-15(32-16)33(25,26)19-17(22)30-9-4-5-10-31-21(23)24;1-3-17-13-10-19(5-4-6-28-2)33(26,27)16-12(13)9-15(31-16)32(24,25)18-14(21)11-29-7-8-30-20(22)23/h8-11,15-16,20,27H,4-7,12-14,17H2,1-3H3,(H,28,31);8-9,13-14,18,25H,4-7,10-12,15H2,1-3H3,(H,26,30);11,16-17,22H,4-10,12-13H2,1-3H3,(H,23,27)(H,24,29);5-8,11,18,22H,3-4,9-10,12-14H2,1-2H3,(H,23,26);4,6-7,10-11,18,22H,3,5,8-9,12-14H2,1-2H3,(H,23,26);11,14,18H,3-10,12H2,1-2H3,(H,19,22);9,13,17H,3-8,10-11H2,1-2H3,(H,18,21)/b11-9+;;;;;;/t20-;18-;16-,17?;2*18-;14-;13-/m0000000/s1
InChIKeyIXWBKAZRTIOBAY-TVMACGPKSA-N
XLogP6.44
TPSA1383.13 Ų
H-Bond Donors15
H-Bond Acceptors90
Rotatable Bonds104
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004259.81
LogP ≤ 56.44
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1090

Analyze [2-acetamido-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxopropyl] 4-nitrooxybutanoate;2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylcarbamoyl]-2-methoxyphenyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-acetamido-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxopropyl] 4-nitrooxybutanoate;2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylcarbamoyl]-2-methoxyphenyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate?
The IUPAC name of [2-acetamido-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxopropyl] 4-nitrooxybutanoate;2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylcarbamoyl]-2-methoxyphenyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate (CID 158837858) is [2-acetamido-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxopropyl] 4-nitrooxybutanoate;2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylcarbamoyl]-2-methoxyphenyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate.
What is the SMILES notation for [2-acetamido-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxopropyl] 4-nitrooxybutanoate;2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylcarbamoyl]-2-methoxyphenyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate?
The canonical SMILES for [2-acetamido-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxopropyl] 4-nitrooxybutanoate;2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylcarbamoyl]-2-methoxyphenyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate is CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)/C=C/c3ccc(OC(=O)CCCO[N+](=O)[O-])c(OC)c3)cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)C(COC(=O)CCCO[N+](=O)[O-])NC(C)=O)cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)COCCO[N+](=O)[O-])cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCO[N+](=O)[O-])cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCc3ccc(CO[N+](=O)[O-])cc3)cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCc3cccc(CO[N+](=O)[O-])c3)cc21.CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)c3ccc(OC(=O)CCCO[N+](=O)[O-])c(OC)c3)cc21.
What is the InChIKey of [2-acetamido-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxopropyl] 4-nitrooxybutanoate;2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylcarbamoyl]-2-methoxyphenyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate?
The InChIKey is IXWBKAZRTIOBAY-TVMACGPKSA-N. The full InChI is InChI=1S/C26H34N4O12S3.C24H32N4O12S3.C21H33N5O12S3.2C21H28N4O10S3.C17H28N4O10S3.C16H26N4O10S3/c1-4-27-20-17-29(12-6-13-39-2)45(37,38)26-19(20)16-25(43-26)44(35,36)28-23(31)11-9-18-8-10-21(22(15-18)40-3)42-24(32)7-5-14-41-30(33)34;1-4-25-18-15-27(10-6-11-37-2)43(35,36)24-17(18)14-22(41-24)42(33,34)26-23(30)16-8-9-19(20(13-16)38-3)40-21(29)7-5-12-39-28(31)32;1-4-22-16-12-25(8-6-9-36-3)41(34,35)21-15(16)11-19(39-21)40(32,33)24-20(29)17(23-14(2)27)13-37-18(28)7-5-10-38-26(30)31;1-3-22-18-12-24(9-4-10-33-2)38(31,32)20-17(18)11-19(36-20)37(29,30)23-21(26)34-13-15-5-7-16(8-6-15)14-35-25(27)28;1-3-22-18-12-24(8-5-9-33-2)38(31,32)20-17(18)11-19(36-20)37(29,30)23-21(26)34-13-15-6-4-7-16(10-15)14-35-25(27)28;1-3-18-14-12-20(7-6-8-29-2)34(27,28)16-13(14)11-15(32-16)33(25,26)19-17(22)30-9-4-5-10-31-21(23)24;1-3-17-13-10-19(5-4-6-28-2)33(26,27)16-12(13)9-15(31-16)32(24,25)18-14(21)11-29-7-8-30-20(22)23/h8-11,15-16,20,27H,4-7,12-14,17H2,1-3H3,(H,28,31);8-9,13-14,18,25H,4-7,10-12,15H2,1-3H3,(H,26,30);11,16-17,22H,4-10,12-13H2,1-3H3,(H,23,27)(H,24,29);5-8,11,18,22H,3-4,9-10,12-14H2,1-2H3,(H,23,26);4,6-7,10-11,18,22H,3,5,8-9,12-14H2,1-2H3,(H,23,26);11,14,18H,3-10,12H2,1-2H3,(H,19,22);9,13,17H,3-8,10-11H2,1-2H3,(H,18,21)/b11-9+;;;;;;/t20-;18-;16-,17?;2*18-;14-;13-/m0000000/s1.
What are the key properties of [2-acetamido-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxopropyl] 4-nitrooxybutanoate;2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylcarbamoyl]-2-methoxyphenyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate?
[2-acetamido-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxopropyl] 4-nitrooxybutanoate;2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylcarbamoyl]-2-methoxyphenyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate has a molecular weight of 4259.81 g/mol, XLogP of 6.44, 104 rotatable bonds, 15 hydrogen bond donors, and 90 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxopropyl] 4-nitrooxybutanoate;2-[2-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-2-oxoethoxy]ethyl nitrate;[4-[(E)-3-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrooxybutanoate;[4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylcarbamoyl]-2-methoxyphenyl] 4-nitrooxybutanoate;4-nitrooxybutyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[3-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate;[4-(nitrooxymethyl)phenyl]methyl N-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]carbamate is sourced from PubChem (CID 158837858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).