(E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile

C20H13N3S — CID 110170088

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(-c2cccs2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H13N3S/c21-13-16(20-22-17-7-1-2-8-18(17)23-20)12-14-5-3-6-15(11-14)19-9-4-10-24-19/h1-12H,(H,22,23)/b16-12+
InChIKeyKEDQYONWYPQIBH-FOWTUZBSSA-N
MW327.41 g/mol
LogP5.36
Rot. Bonds3

About (E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile (PubChem CID 110170088) has the molecular formula C20H13N3S and a molecular weight of 327.41 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile
PubChem CID110170088
Molecular FormulaC20H13N3S
Molecular Weight327.41 g/mol
Exact Mass327.08
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(-c2cccs2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H13N3S/c21-13-16(20-22-17-7-1-2-8-18(17)23-20)12-14-5-3-6-15(11-14)19-9-4-10-24-19/h1-12H,(H,22,23)/b16-12+
InChIKeyKEDQYONWYPQIBH-FOWTUZBSSA-N
XLogP5.36
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.41
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile
CID 110538453
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile
CID 25111454
4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile
CID 4897168
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 21231282
(Z)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile
CID 21230617
2-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 3149509
3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 5286533
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile (CID 110170088) is (E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile is N#C/C(=C\c1cccc(-c2cccs2)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile?
The InChIKey is KEDQYONWYPQIBH-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H13N3S/c21-13-16(20-22-17-7-1-2-8-18(17)23-20)12-14-5-3-6-15(11-14)19-9-4-10-24-19/h1-12H,(H,22,23)/b16-12+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile has a molecular weight of 327.41 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 110170088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).