(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one

C23H18N2O2S — CID 5471214

IUPAC(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc(C(=O)Cn2c(C(=O)/C=C/c3cccs3)nc3ccccc32)cc1
InChIInChI=1S/C23H18N2O2S/c1-16-8-10-17(11-9-16)22(27)15-25-20-7-3-2-6-19(20)24-23(25)21(26)13-12-18-5-4-14-28-18/h2-14H,15H2,1H3/b13-12+
InChIKeyNJMCVXJOTKMQFD-OUKQBFOZSA-N
MW386.48 g/mol
LogP5.19
Rot. Bonds6

About (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 5471214) has the molecular formula C23H18N2O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID5471214
Molecular FormulaC23H18N2O2S
Molecular Weight386.48 g/mol
Exact Mass386.11
IUPAC Name(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc(C(=O)Cn2c(C(=O)/C=C/c3cccs3)nc3ccccc32)cc1
InChIInChI=1S/C23H18N2O2S/c1-16-8-10-17(11-9-16)22(27)15-25-20-7-3-2-6-19(20)24-23(25)21(26)13-12-18-5-4-14-28-18/h2-14H,15H2,1H3/b13-12+
InChIKeyNJMCVXJOTKMQFD-OUKQBFOZSA-N
XLogP5.19
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one
CID 6260079
(E)-3-(furan-2-yl)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]prop-2-en-1-one
CID 6478363
2-(2-methylbenzimidazol-1-yl)-1-(4-methylphenyl)ethanone
CID 39917000
(E)-N-(1-propylbenzimidazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 8914471
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 84571531
(E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 5347473
2-[2-(4-chlorobenzoyl)benzimidazol-1-yl]-1-phenylethanone
CID 51032263
1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 53405742
2-indolo[3,2-b]quinoxalin-6-yl-1-(4-methylphenyl)ethanone
CID 43853120
1-(4-chlorophenyl)-2-[2-(thiophen-2-ylmethyl)benzimidazol-1-yl]ethanone
CID 19243714
(1-ethenylbenzimidazol-2-yl)-(4-methylphenyl)methanone
CID 23116964
4-[[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]methoxy]benzoic acid
CID 142221139

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 5471214) is (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one is Cc1ccc(C(=O)Cn2c(C(=O)/C=C/c3cccs3)nc3ccccc32)cc1.
What is the InChIKey of (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is NJMCVXJOTKMQFD-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H18N2O2S/c1-16-8-10-17(11-9-16)22(27)15-25-20-7-3-2-6-19(20)24-23(25)21(26)13-12-18-5-4-14-28-18/h2-14H,15H2,1H3/b13-12+.
What are the key properties of (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 386.48 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 5471214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).