ethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H27N3O4S3 — CID 19059299

IUPACethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2C(=O)CC(Sc3ccc(NC(=S)Nc4ccccc4)cc3)C2=O)sc2c1CCCC2
InChIInChI=1S/C28H27N3O4S3/c1-2-35-27(34)24-20-10-6-7-11-21(20)38-26(24)31-23(32)16-22(25(31)33)37-19-14-12-18(13-15-19)30-28(36)29-17-8-4-3-5-9-17/h3-5,8-9,12-15,22H,2,6-7,10-11,16H2,1H3,(H2,29,30,36)
InChIKeyKXCMGCBBYFCUMY-UHFFFAOYSA-N
MW565.74 g/mol
LogP6.04
Rot. Bonds7

About ethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19059299) has the molecular formula C28H27N3O4S3 and a molecular weight of 565.74 g/mol. Its IUPAC name is ethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19059299
Molecular FormulaC28H27N3O4S3
Molecular Weight565.74 g/mol
Exact Mass565.12
IUPAC Nameethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2C(=O)CC(Sc3ccc(NC(=S)Nc4ccccc4)cc3)C2=O)sc2c1CCCC2
InChIInChI=1S/C28H27N3O4S3/c1-2-35-27(34)24-20-10-6-7-11-21(20)38-26(24)31-23(32)16-22(25(31)33)37-19-14-12-18(13-15-19)30-28(36)29-17-8-4-3-5-9-17/h3-5,8-9,12-15,22H,2,6-7,10-11,16H2,1H3,(H2,29,30,36)
InChIKeyKXCMGCBBYFCUMY-UHFFFAOYSA-N
XLogP6.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.74
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53269744
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19317444
ethyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124582736
ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2879508
ethyl 2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317409
ethyl 6-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2815051
ethyl 2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317475
ethyl 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124908089
ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23101041
ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19677701

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19059299) is ethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N2C(=O)CC(Sc3ccc(NC(=S)Nc4ccccc4)cc3)C2=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KXCMGCBBYFCUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S3/c1-2-35-27(34)24-20-10-6-7-11-21(20)38-26(24)31-23(32)16-22(25(31)33)37-19-14-12-18(13-15-19)30-28(36)29-17-8-4-3-5-9-17/h3-5,8-9,12-15,22H,2,6-7,10-11,16H2,1H3,(H2,29,30,36).
What are the key properties of ethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 565.74 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,5-dioxo-3-[4-(phenylcarbamothioylamino)phenyl]sulfanylpyrrolidin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19059299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).