methyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate

C24H21N3O3S — CID 60528401

IUPACmethyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)Nc1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C24H21N3O3S/c1-16(24(29)30-2)31-22-10-6-3-7-19(22)23(28)26-17-11-13-18(14-12-17)27-15-25-20-8-4-5-9-21(20)27/h3-16H,1-2H3,(H,26,28)
InChIKeyDSTTXRWCDQAYLU-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.93
Rot. Bonds6

About methyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate (PubChem CID 60528401) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is methyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
PubChem CID60528401
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Namemethyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)Nc1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C24H21N3O3S/c1-16(24(29)30-2)31-22-10-6-3-7-19(22)23(28)26-17-11-13-18(14-12-17)27-15-25-20-8-4-5-9-21(20)27/h3-16H,1-2H3,(H,26,28)
InChIKeyDSTTXRWCDQAYLU-UHFFFAOYSA-N
XLogP4.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(benzimidazol-1-yl)phenyl]-2-methoxybenzamide
CID 46692672
methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 94033049
N-[4-(benzimidazol-1-yl)phenyl]-2-bromobenzamide
CID 46688452
methyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
CID 60531381
(2S)-2-amino-N-[4-(benzimidazol-1-yl)phenyl]-4-methylpentanamide
CID 119834374
3-[4-(benzimidazol-1-yl)phenyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea
CID 125174000
3-[4-(benzimidazol-1-yl)phenyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea
CID 125174001
(2S)-2-amino-N-[4-(benzimidazol-1-yl)phenyl]-3,3-dimethylbutanamide
CID 119834362
methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 55881305
N-[4-(benzimidazol-1-yl)phenyl]butanamide
CID 17479709
(2E,4E)-N-[4-(benzimidazol-1-yl)phenyl]hexa-2,4-dienamide
CID 75413355
4-(benzimidazol-1-yl)-N-(3,4-dimethoxyphenyl)benzamide
CID 17434692

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate (CID 60528401) is methyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)Nc1ccc(-n2cnc3ccccc32)cc1.
What is the InChIKey of methyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is DSTTXRWCDQAYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-16(24(29)30-2)31-22-10-6-3-7-19(22)23(28)26-17-11-13-18(14-12-17)27-15-25-20-8-4-5-9-21(20)27/h3-16H,1-2H3,(H,26,28).
What are the key properties of methyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 431.52 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 60528401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).