(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile

C16H12ClN5OS — CID 25333684

IUPAC(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
SMILESCSc1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccccc3n2C)n1
InChIInChI=1S/C16H12ClN5OS/c1-22-12-6-4-3-5-11(12)20-15(22)9(7-18)14(23)13-10(17)8-19-16(21-13)24-2/h3-6,8-9H,1-2H3/t9-/m1/s1
InChIKeyYUZDZFUDBOHSLQ-SECBINFHSA-N
MW357.83 g/mol
LogP3.23
Rot. Bonds4

About (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile

(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile (PubChem CID 25333684) has the molecular formula C16H12ClN5OS and a molecular weight of 357.83 g/mol. Its IUPAC name is (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
PubChem CID25333684
Molecular FormulaC16H12ClN5OS
Molecular Weight357.83 g/mol
Exact Mass357.05
IUPAC Name(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
SMILESCSc1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccccc3n2C)n1
InChIInChI=1S/C16H12ClN5OS/c1-22-12-6-4-3-5-11(12)20-15(22)9(7-18)14(23)13-10(17)8-19-16(21-13)24-2/h3-6,8-9H,1-2H3/t9-/m1/s1
InChIKeyYUZDZFUDBOHSLQ-SECBINFHSA-N
XLogP3.23
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile 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-(1-methylbenzimidazol-2-yl)-3-(3-methylfuran-2-yl)-3-oxopropanenitrile
CID 78869257
2-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-methylbenzimidazole
CID 67970615
2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile
CID 4791990
(2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 25390317
3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 78895479
2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile
CID 78869260
(2R)-2-(1-methylbenzimidazol-2-yl)-3-(1-methylbenzimidazol-5-yl)-3-oxopropanenitrile
CID 97254457
3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-methylbenzamide
CID 71869463
(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile
CID 132969255
(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 129358178
5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
CID 87011599
(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
CID 135777902

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile (CID 25333684) is (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile is CSc1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccccc3n2C)n1.
What is the InChIKey of (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The InChIKey is YUZDZFUDBOHSLQ-SECBINFHSA-N. The full InChI is InChI=1S/C16H12ClN5OS/c1-22-12-6-4-3-5-11(12)20-15(22)9(7-18)14(23)13-10(17)8-19-16(21-13)24-2/h3-6,8-9H,1-2H3/t9-/m1/s1.
What are the key properties of (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile has a molecular weight of 357.83 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 25333684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).