(E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

C26H24N4OS — CID 1354776

IUPAC(E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)c(C)n1-c1sc2c(c1C#N)CCCC2
InChIInChI=1S/C26H24N4OS/c1-17-12-20(13-21(14-27)25(31)29-16-19-8-4-3-5-9-19)18(2)30(17)26-23(15-28)22-10-6-7-11-24(22)32-26/h3-5,8-9,12-13H,6-7,10-11,16H2,1-2H3,(H,29,31)/b21-13+
InChIKeyYFCDNEFYAWEFPX-FYJGNVAPSA-N
MW440.57 g/mol
LogP5.13
Rot. Bonds5

About (E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

(E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 1354776) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
PubChem CID1354776
Molecular FormulaC26H24N4OS
Molecular Weight440.57 g/mol
Exact Mass440.17
IUPAC Name(E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)c(C)n1-c1sc2c(c1C#N)CCCC2
InChIInChI=1S/C26H24N4OS/c1-17-12-20(13-21(14-27)25(31)29-16-19-8-4-3-5-9-19)18(2)30(17)26-23(15-28)22-10-6-7-11-24(22)32-26/h3-5,8-9,12-13H,6-7,10-11,16H2,1-2H3,(H,29,31)/b21-13+
InChIKeyYFCDNEFYAWEFPX-FYJGNVAPSA-N
XLogP5.13
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide 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

2-[3-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 7092746
2-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3761024
4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid
CID 2234708
ethyl 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2874399
2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126001187
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enamide
CID 6057873
2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide
CID 4676171
(E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126210647
2-[3-[2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4678980
2-[3-[(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 6113552
(E)-N-benzyl-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
CID 1278873
methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98088979

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 1354776) is (E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)c(C)n1-c1sc2c(c1C#N)CCCC2.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The InChIKey is YFCDNEFYAWEFPX-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H24N4OS/c1-17-12-20(13-21(14-27)25(31)29-16-19-8-4-3-5-9-19)18(2)30(17)26-23(15-28)22-10-6-7-11-24(22)32-26/h3-5,8-9,12-13H,6-7,10-11,16H2,1-2H3,(H,29,31)/b21-13+.
What are the key properties of (E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
(E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 440.57 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 1354776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).