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

C22H15ClN2O2S — CID 5471215

IUPAC(E)-1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(Cn1c(C(=O)/C=C/c2cccs2)nc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O2S/c23-16-9-7-15(8-10-16)21(27)14-25-19-6-2-1-5-18(19)24-22(25)20(26)12-11-17-4-3-13-28-17/h1-13H,14H2/b12-11+
InChIKeyIGVSFSRTEDAOEU-VAWYXSNFSA-N
MW406.89 g/mol
LogP5.53
Rot. Bonds6

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

(E)-1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 5471215) has the molecular formula C22H15ClN2O2S and a molecular weight of 406.89 g/mol. Its IUPAC name is (E)-1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID5471215
Molecular FormulaC22H15ClN2O2S
Molecular Weight406.89 g/mol
Exact Mass406.05
IUPAC Name(E)-1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(Cn1c(C(=O)/C=C/c2cccs2)nc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O2S/c23-16-9-7-15(8-10-16)21(27)14-25-19-6-2-1-5-18(19)24-22(25)20(26)12-11-17-4-3-13-28-17/h1-13H,14H2/b12-11+
InChIKeyIGVSFSRTEDAOEU-VAWYXSNFSA-N
XLogP5.53
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 55.53
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 5471215) is (E)-1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(Cn1c(C(=O)/C=C/c2cccs2)nc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is IGVSFSRTEDAOEU-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H15ClN2O2S/c23-16-9-7-15(8-10-16)21(27)14-25-19-6-2-1-5-18(19)24-22(25)20(26)12-11-17-4-3-13-28-17/h1-13H,14H2/b12-11+.
What are the key properties of (E)-1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 406.89 g/mol, XLogP of 5.53, 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-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 5471215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).