2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid

C27H26N4O3S — CID 21479085

IUPAC2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCSc1nc2ccc(NC(=O)N3CCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H26N4O3S/c1-35-27-29-23-13-12-20(28-26(34)30-14-4-5-15-30)16-24(23)31(27)17-18-8-10-19(11-9-18)21-6-2-3-7-22(21)25(32)33/h2-3,6-13,16H,4-5,14-15,17H2,1H3,(H,28,34)(H,32,33)
InChIKeyOVOHPBQGHAPPPC-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.80
Rot. Bonds6

About 2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 21479085) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID21479085
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCSc1nc2ccc(NC(=O)N3CCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H26N4O3S/c1-35-27-29-23-13-12-20(28-26(34)30-14-4-5-15-30)16-24(23)31(27)17-18-8-10-19(11-9-18)21-6-2-3-7-22(21)25(32)33/h2-3,6-13,16H,4-5,14-15,17H2,1H3,(H,28,34)(H,32,33)
InChIKeyOVOHPBQGHAPPPC-UHFFFAOYSA-N
XLogP5.80
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964858
2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67722704
2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 67572585
(2S,3R)-3-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54417684
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67572242
2-[4-[[6-(azocan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661952
2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661956
2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid
CID 67722493
2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67722494
2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 21479243
2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15017932
2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 54390994

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 21479085) is 2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CSc1nc2ccc(NC(=O)N3CCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is OVOHPBQGHAPPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-35-27-29-23-13-12-20(28-26(34)30-14-4-5-15-30)16-24(23)31(27)17-18-8-10-19(11-9-18)21-6-2-3-7-22(21)25(32)33/h2-3,6-13,16H,4-5,14-15,17H2,1H3,(H,28,34)(H,32,33).
What are the key properties of 2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 486.60 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 21479085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).