(E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid

C26H26N2O7S2 — CID 99130008

IUPAC(E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1c(N2C(=O)C[C@H](Sc3ccc(NC(=O)/C=C/C(=O)O)cc3)C2=O)sc2c1CC[C@H](C)C2
InChIInChI=1S/C26H26N2O7S2/c1-3-35-26(34)23-17-9-4-14(2)12-18(17)37-25(23)28-21(30)13-19(24(28)33)36-16-7-5-15(6-8-16)27-20(29)10-11-22(31)32/h5-8,10-11,14,19H,3-4,9,12-13H2,1-2H3,(H,27,29)(H,31,32)/b11-10+/t14-,19-/m0/s1
InChIKeyLPXWDVQMEPFZSF-CPZHEODRSA-N
MW542.64 g/mol
LogP4.05
Rot. Bonds8

About (E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 99130008) has the molecular formula C26H26N2O7S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is (E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID99130008
Molecular FormulaC26H26N2O7S2
Molecular Weight542.64 g/mol
Exact Mass542.12
IUPAC Name(E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1c(N2C(=O)C[C@H](Sc3ccc(NC(=O)/C=C/C(=O)O)cc3)C2=O)sc2c1CC[C@H](C)C2
InChIInChI=1S/C26H26N2O7S2/c1-3-35-26(34)23-17-9-4-14(2)12-18(17)37-25(23)28-21(30)13-19(24(28)33)36-16-7-5-15(6-8-16)27-20(29)10-11-22(31)32/h5-8,10-11,14,19H,3-4,9,12-13H2,1-2H3,(H,27,29)(H,31,32)/b11-10+/t14-,19-/m0/s1
InChIKeyLPXWDVQMEPFZSF-CPZHEODRSA-N
XLogP4.05
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

ethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19059299
ethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53269744
ethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1084811
(E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22778093
ethyl (6R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124718841
(E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22779335
methyl (6S)-2-[(3R)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92764186
(E)-4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 99129078
ethyl 6-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2815051
ethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95982195
2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid
CID 23101843
(E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
CID 896195

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 99130008) is (E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid is CCOC(=O)c1c(N2C(=O)C[C@H](Sc3ccc(NC(=O)/C=C/C(=O)O)cc3)C2=O)sc2c1CC[C@H](C)C2.
What is the InChIKey of (E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is LPXWDVQMEPFZSF-CPZHEODRSA-N. The full InChI is InChI=1S/C26H26N2O7S2/c1-3-35-26(34)23-17-9-4-14(2)12-18(17)37-25(23)28-21(30)13-19(24(28)33)36-16-7-5-15(6-8-16)27-20(29)10-11-22(31)32/h5-8,10-11,14,19H,3-4,9,12-13H2,1-2H3,(H,27,29)(H,31,32)/b11-10+/t14-,19-/m0/s1.
What are the key properties of (E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 542.64 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 99130008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).