(2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one

C18H17ClN2OS — CID 7171396

IUPAC(2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one
SMILESCCn1c(S[C@@H](C)C(=O)c2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C18H17ClN2OS/c1-3-21-16-7-5-4-6-15(16)20-18(21)23-12(2)17(22)13-8-10-14(19)11-9-13/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyKYOMAMSCGURZIR-LBPRGKRZSA-N
MW344.87 g/mol
LogP5.07
Rot. Bonds5

About (2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one

(2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one (PubChem CID 7171396) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one
PubChem CID7171396
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC Name(2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one
SMILESCCn1c(S[C@@H](C)C(=O)c2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C18H17ClN2OS/c1-3-21-16-7-5-4-6-15(16)20-18(21)23-12(2)17(22)13-8-10-14(19)11-9-13/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyKYOMAMSCGURZIR-LBPRGKRZSA-N
XLogP5.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.87
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 46810604
(2R)-N-(2,3-dichlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 7246434
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone
CID 7171382
(2S)-1-(4-chlorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7239856
3-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7876084
4-[[(2R)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
CID 7171444
(2S)-N-cyclopropyl-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 7246577
2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 42984387
(2S)-N-benzyl-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 40633499
4-chloro-N-[(1S)-1-(1-ethylbenzimidazol-2-yl)ethyl]benzamide
CID 751147
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid
CID 751743
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-ethylphenyl)propanamide
CID 7171358

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one (CID 7171396) is (2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one is CCn1c(S[C@@H](C)C(=O)c2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of (2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one?
The InChIKey is KYOMAMSCGURZIR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c1-3-21-16-7-5-4-6-15(16)20-18(21)23-12(2)17(22)13-8-10-14(19)11-9-13/h4-12H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one?
(2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one has a molecular weight of 344.87 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 7171396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).