(E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile

C18H11N3S2 — CID 50943150

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2cccs2)s1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H11N3S2/c19-11-12(18-20-14-4-1-2-5-15(14)21-18)10-13-7-8-17(23-13)16-6-3-9-22-16/h1-10H,(H,20,21)/b12-10+
InChIKeyIAQAYKRJOOBBTO-ZRDIBKRKSA-N
MW333.44 g/mol
LogP5.42
Rot. Bonds3

About (E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile (PubChem CID 50943150) has the molecular formula C18H11N3S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
PubChem CID50943150
Molecular FormulaC18H11N3S2
Molecular Weight333.44 g/mol
Exact Mass333.04
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2cccs2)s1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H11N3S2/c19-11-12(18-20-14-4-1-2-5-15(14)21-18)10-13-7-8-17(23-13)16-6-3-9-22-16/h1-10H,(H,20,21)/b12-10+
InChIKeyIAQAYKRJOOBBTO-ZRDIBKRKSA-N
XLogP5.42
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.44
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile (CID 50943150) is (E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(-c2cccs2)s1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is IAQAYKRJOOBBTO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H11N3S2/c19-11-12(18-20-14-4-1-2-5-15(14)21-18)10-13-7-8-17(23-13)16-6-3-9-22-16/h1-10H,(H,20,21)/b12-10+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 333.44 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 50943150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).