2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile

C20H13N3OS — CID 2883643

IUPAC2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Sc2ccccc2)o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H13N3OS/c21-13-14(20-22-17-8-4-5-9-18(17)23-20)12-15-10-11-19(24-15)25-16-6-2-1-3-7-16/h1-12H,(H,22,23)
InChIKeyLKTMGZNIDGUQGK-UHFFFAOYSA-N
MW343.41 g/mol
LogP5.37
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile (PubChem CID 2883643) has the molecular formula C20H13N3OS and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile
PubChem CID2883643
Molecular FormulaC20H13N3OS
Molecular Weight343.41 g/mol
Exact Mass343.08
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Sc2ccccc2)o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H13N3OS/c21-13-14(20-22-17-8-4-5-9-18(17)23-20)12-15-10-11-19(24-15)25-16-6-2-1-3-7-16/h1-12H,(H,22,23)
InChIKeyLKTMGZNIDGUQGK-UHFFFAOYSA-N
XLogP5.37
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.41
LogP ≤ 55.37
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 2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile (CID 2883643) is 2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile is N#CC(=Cc1ccc(Sc2ccccc2)o1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile?
The InChIKey is LKTMGZNIDGUQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3OS/c21-13-14(20-22-17-8-4-5-9-18(17)23-20)12-15-10-11-19(24-15)25-16-6-2-1-3-7-16/h1-12H,(H,22,23).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile has a molecular weight of 343.41 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 2883643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).