(E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one

C16H14N2OS2 — CID 5347473

IUPAC(E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCCSc1nc2ccccc2n1C(=O)/C=C/c1cccs1
InChIInChI=1S/C16H14N2OS2/c1-2-20-16-17-13-7-3-4-8-14(13)18(16)15(19)10-9-12-6-5-11-21-12/h3-11H,2H2,1H3/b10-9+
InChIKeyWVOIGNQBGYLJFA-MDZDMXLPSA-N
MW314.44 g/mol
LogP4.56
Rot. Bonds4

About (E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 5347473) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is (E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID5347473
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC Name(E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCCSc1nc2ccccc2n1C(=O)/C=C/c1cccs1
InChIInChI=1S/C16H14N2OS2/c1-2-20-16-17-13-7-3-4-8-14(13)18(16)15(19)10-9-12-6-5-11-21-12/h3-11H,2H2,1H3/b10-9+
InChIKeyWVOIGNQBGYLJFA-MDZDMXLPSA-N
XLogP4.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one (CID 5347473) is (E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one is CCSc1nc2ccccc2n1C(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is WVOIGNQBGYLJFA-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H14N2OS2/c1-2-20-16-17-13-7-3-4-8-14(13)18(16)15(19)10-9-12-6-5-11-21-12/h3-11H,2H2,1H3/b10-9+.
What are the key properties of (E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 314.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-ethylsulfanylbenzimidazol-1-yl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 5347473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).