1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone

C20H22N2O2S — CID 7225511

IUPAC1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCC[C@H](C)c1ccc(C(=O)CSc2nc3ccc(OC)cc3[nH]2)cc1
InChIInChI=1S/C20H22N2O2S/c1-4-13(2)14-5-7-15(8-6-14)19(23)12-25-20-21-17-10-9-16(24-3)11-18(17)22-20/h5-11,13H,4,12H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyHULBVFLHSLWXBB-ZDUSSCGKSA-N
MW354.48 g/mol
LogP5.06
Rot. Bonds7

About 1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 7225511) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID7225511
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCC[C@H](C)c1ccc(C(=O)CSc2nc3ccc(OC)cc3[nH]2)cc1
InChIInChI=1S/C20H22N2O2S/c1-4-13(2)14-5-7-15(8-6-14)19(23)12-25-20-21-17-10-9-16(24-3)11-18(17)22-20/h5-11,13H,4,12H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyHULBVFLHSLWXBB-ZDUSSCGKSA-N
XLogP5.06
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone 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

1-[4-(difluoromethoxy)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 7246694
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 7225507
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
CID 2858387
N-[4-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]phenyl]benzamide
CID 40672353
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 18266537
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
1-(9H-fluoren-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 7225565
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7225581
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzamide
CID 728051
methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734663
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 7225511) is 1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone is CC[C@H](C)c1ccc(C(=O)CSc2nc3ccc(OC)cc3[nH]2)cc1.
What is the InChIKey of 1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is HULBVFLHSLWXBB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-4-13(2)14-5-7-15(8-6-14)19(23)12-25-20-21-17-10-9-16(24-3)11-18(17)22-20/h5-11,13H,4,12H2,1-3H3,(H,21,22)/t13-/m0/s1.
What are the key properties of 1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 354.48 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 7225511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).