(E)-2-(1H-benzimidazol-2-yl)-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enenitrile

C14H9N5O2S — CID 135699262

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1c(O)[nH]c(=S)[nH]c1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H9N5O2S/c15-6-7(5-8-12(20)18-14(22)19-13(8)21)11-16-9-3-1-2-4-10(9)17-11/h1-5H,(H,16,17)(H3,18,19,20,21,22)/b7-5+
InChIKeyLWFFJBXKAQBKNT-FNORWQNLSA-N
MW311.33 g/mol
LogP2.08
Rot. Bonds2

About (E)-2-(1H-benzimidazol-2-yl)-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enenitrile (PubChem CID 135699262) has the molecular formula C14H9N5O2S and a molecular weight of 311.33 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enenitrile
PubChem CID135699262
Molecular FormulaC14H9N5O2S
Molecular Weight311.33 g/mol
Exact Mass311.05
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1c(O)[nH]c(=S)[nH]c1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H9N5O2S/c15-6-7(5-8-12(20)18-14(22)19-13(8)21)11-16-9-3-1-2-4-10(9)17-11/h1-5H,(H,16,17)(H3,18,19,20,21,22)/b7-5+
InChIKeyLWFFJBXKAQBKNT-FNORWQNLSA-N
XLogP2.08
TPSA121.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-(1H-benzimidazol-2-yl)-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enenitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-(1H-benzimidazol-2-yl)-3-quinolin-2-ylprop-2-enenitrile
CID 4897205
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
2-(1H-benzimidazol-2-yl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
CID 3136514
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
2-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 3149509
(Z)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile
CID 21230617
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
2-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 2858074
(Z)-3-(2-methyl-1H-indol-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822191
(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135592261
2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile
CID 4897168

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enenitrile (CID 135699262) is (E)-2-(1H-benzimidazol-2-yl)-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enenitrile is N#C/C(=C\c1c(O)[nH]c(=S)[nH]c1=O)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enenitrile?
The InChIKey is LWFFJBXKAQBKNT-FNORWQNLSA-N. The full InChI is InChI=1S/C14H9N5O2S/c15-6-7(5-8-12(20)18-14(22)19-13(8)21)11-16-9-3-1-2-4-10(9)17-11/h1-5H,(H,16,17)(H3,18,19,20,21,22)/b7-5+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enenitrile has a molecular weight of 311.33 g/mol, XLogP of 2.08, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enenitrile is sourced from PubChem (CID 135699262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).