(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone

C25H24N2OS — CID 7171382

IUPAC(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone
SMILESCCn1c(S[C@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C25H24N2OS/c1-4-27-22-8-6-5-7-21(22)26-25(27)29-24(20-15-11-18(3)12-16-20)23(28)19-13-9-17(2)10-14-19/h5-16,24H,4H2,1-3H3/t24-/m0/s1
InChIKeyXORTVOCSACLJBU-DEOSSOPVSA-N
MW400.55 g/mol
LogP6.39
Rot. Bonds6

About (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone

(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone (PubChem CID 7171382) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone.

Molecular Properties

Compound Name(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone
PubChem CID7171382
Molecular FormulaC25H24N2OS
Molecular Weight400.55 g/mol
Exact Mass400.16
IUPAC Name(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone
SMILESCCn1c(S[C@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C25H24N2OS/c1-4-27-22-8-6-5-7-21(22)26-25(27)29-24(20-15-11-18(3)12-16-20)23(28)19-13-9-17(2)10-14-19/h5-16,24H,4H2,1-3H3/t24-/m0/s1
InChIKeyXORTVOCSACLJBU-DEOSSOPVSA-N
XLogP6.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
CID 18286837
2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 40815594
(2S)-1-(4-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one
CID 7171396
2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one
CID 16538776
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid
CID 751743
ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845779
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 46810604
(S)-(1-ethylbenzimidazol-2-yl)-(4-methylphenyl)methanol
CID 762121
1-ethyl-2-hydroxysulfanylbenzimidazole
CID 143815190
(2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2406345
2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide
CID 163332838

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone?
The IUPAC name of (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone (CID 7171382) is (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone.
What is the SMILES notation for (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone?
The canonical SMILES for (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone is CCn1c(S[C@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2ccccc21.
What is the InChIKey of (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone?
The InChIKey is XORTVOCSACLJBU-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-4-27-22-8-6-5-7-21(22)26-25(27)29-24(20-15-11-18(3)12-16-20)23(28)19-13-9-17(2)10-14-19/h5-16,24H,4H2,1-3H3/t24-/m0/s1.
What are the key properties of (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone?
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone has a molecular weight of 400.55 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone is sourced from PubChem (CID 7171382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).