4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride

C18H18ClN3OS — CID 163330053

IUPAC4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCSc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1.Cl
InChIInChI=1S/C18H17N3OS.ClH/c1-23-14-6-4-5-13(10-14)21-11-12(9-17(21)22)18-19-15-7-2-3-8-16(15)20-18;/h2-8,10,12H,9,11H2,1H3,(H,19,20);1H
InChIKeyKUYUPEOQGLXPBZ-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.23
Rot. Bonds3

About 4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride

4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 163330053) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
PubChem CID163330053
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCSc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1.Cl
InChIInChI=1S/C18H17N3OS.ClH/c1-23-14-6-4-5-13(10-14)21-11-12(9-17(21)22)18-19-15-7-2-3-8-16(15)20-18;/h2-8,10,12H,9,11H2,1H3,(H,19,20);1H
InChIKeyKUYUPEOQGLXPBZ-UHFFFAOYSA-N
XLogP4.23
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 7080677
4-(1H-benzimidazol-2-yl)-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 3806388
(4S)-4-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)pyrrolidin-2-one
CID 7080465
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39964849
(4S)-4-(1H-benzimidazol-2-yl)-1-methylpyrrolidin-2-one
CID 40500171
4-(1H-benzimidazol-2-yl)-1-(2-ethylphenyl)pyrrolidin-2-one
CID 3159987
(4R)-4-(1H-benzimidazol-2-yl)-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 40500355
1-(3-methoxyphenyl)-4-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-2-one
CID 4697740
(4S)-1-(3-methylsulfanylphenyl)-4-(1-propylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080683
(4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080684
(4R)-4-[1-(3-methylbutyl)benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 7080692
(4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40812744

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride (CID 163330053) is 4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride is CSc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1.Cl.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is KUYUPEOQGLXPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS.ClH/c1-23-14-6-4-5-13(10-14)21-11-12(9-17(21)22)18-19-15-7-2-3-8-16(15)20-18;/h2-8,10,12H,9,11H2,1H3,(H,19,20);1H.
What are the key properties of 4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride?
4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 359.88 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 163330053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).