ethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H26N2O4S2 — CID 53269744

IUPACethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2C(=O)CC(Sc3ccc(N)cc3)C2=O)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C27H26N2O4S2/c1-2-33-27(32)24-20-13-8-17(16-6-4-3-5-7-16)14-21(20)35-26(24)29-23(30)15-22(25(29)31)34-19-11-9-18(28)10-12-19/h3-7,9-12,17,22H,2,8,13-15,28H2,1H3
InChIKeyLWQJYUPHSKSTAE-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.20
Rot. Bonds6

About ethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 53269744) has the molecular formula C27H26N2O4S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is ethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID53269744
Molecular FormulaC27H26N2O4S2
Molecular Weight506.65 g/mol
Exact Mass506.13
IUPAC Nameethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2C(=O)CC(Sc3ccc(N)cc3)C2=O)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C27H26N2O4S2/c1-2-33-27(32)24-20-13-8-17(16-6-4-3-5-7-16)14-21(20)35-26(24)29-23(30)15-22(25(29)31)34-19-11-9-18(28)10-12-19/h3-7,9-12,17,22H,2,8,13-15,28H2,1H3
InChIKeyLWQJYUPHSKSTAE-UHFFFAOYSA-N
XLogP5.20
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71670366
(6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98470321
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-[(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
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-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23099528
ethyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095066
ethyl (6S)-2-(cyclobutanecarbonylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 997752
ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92760888
ethyl 2-(2-methylpropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095083
ethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1084811
ethyl 2-[[(E)-but-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095014

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 53269744) is ethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N2C(=O)CC(Sc3ccc(N)cc3)C2=O)sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of ethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LWQJYUPHSKSTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S2/c1-2-33-27(32)24-20-13-8-17(16-6-4-3-5-7-16)14-21(20)35-26(24)29-23(30)15-22(25(29)31)34-19-11-9-18(28)10-12-19/h3-7,9-12,17,22H,2,8,13-15,28H2,1H3.
What are the key properties of ethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 506.65 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 53269744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).