(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone

C19H19N3OS — CID 25379764

IUPAC(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESO=C([C@@H](Sc1nc2ccccc2[nH]1)c1ccccc1)N1CCCC1
InChIInChI=1S/C19H19N3OS/c23-18(22-12-6-7-13-22)17(14-8-2-1-3-9-14)24-19-20-15-10-4-5-11-16(15)21-19/h1-5,8-11,17H,6-7,12-13H2,(H,20,21)/t17-/m0/s1
InChIKeyDJDFSMWWCXXUSB-KRWDZBQOSA-N
MW337.45 g/mol
LogP4.02
Rot. Bonds4

About (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone

(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 25379764) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID25379764
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESO=C([C@@H](Sc1nc2ccccc2[nH]1)c1ccccc1)N1CCCC1
InChIInChI=1S/C19H19N3OS/c23-18(22-12-6-7-13-22)17(14-8-2-1-3-9-14)24-19-20-15-10-4-5-11-16(15)21-19/h1-5,8-11,17H,6-7,12-13H2,(H,20,21)/t17-/m0/s1
InChIKeyDJDFSMWWCXXUSB-KRWDZBQOSA-N
XLogP4.02
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
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(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7696703
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2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-3-propan-2-ylquinazolin-4-one
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3-cyclopropyl-2-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]sulfanylquinazolin-4-one
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3-ethyl-2-[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]sulfanylquinazolin-4-one
CID 7702486
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone (CID 25379764) is (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone is O=C([C@@H](Sc1nc2ccccc2[nH]1)c1ccccc1)N1CCCC1.
What is the InChIKey of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is DJDFSMWWCXXUSB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N3OS/c23-18(22-12-6-7-13-22)17(14-8-2-1-3-9-14)24-19-20-15-10-4-5-11-16(15)21-19/h1-5,8-11,17H,6-7,12-13H2,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone?
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 337.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 25379764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).