ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H19NO4S — CID 71670366

IUPACethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2C(=O)C=CC2=O)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C21H19NO4S/c1-2-26-21(25)19-15-9-8-14(13-6-4-3-5-7-13)12-16(15)27-20(19)22-17(23)10-11-18(22)24/h3-7,10-11,14H,2,8-9,12H2,1H3
InChIKeyNWVSJMPMCNDUSX-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.63
Rot. Bonds4

About ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 71670366) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID71670366
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Nameethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2C(=O)C=CC2=O)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C21H19NO4S/c1-2-26-21(25)19-15-9-8-14(13-6-4-3-5-7-13)12-16(15)27-20(19)22-17(23)10-11-18(22)24/h3-7,10-11,14H,2,8-9,12H2,1H3
InChIKeyNWVSJMPMCNDUSX-UHFFFAOYSA-N
XLogP3.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-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

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-[(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 2-(2-methylpropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095083
ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92760888
ethyl 2-[[(E)-but-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095014
ethyl 2-(2-bromobutanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71300044
5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 40573906
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92762026
5-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid
CID 17377993
ethyl (6R)-6-phenyl-2-[[(2S)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92771986
ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 61385455

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 71670366) is ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N2C(=O)C=CC2=O)sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NWVSJMPMCNDUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-2-26-21(25)19-15-9-8-14(13-6-4-3-5-7-13)12-16(15)27-20(19)22-17(23)10-11-18(22)24/h3-7,10-11,14H,2,8-9,12H2,1H3.
What are the key properties of ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 71670366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).