2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxypyrrolidin-1-yl)phenyl]methoxy]phenyl]-3-cycloheptylthieno[2,3-d]imidazole-5-carboxylic acid

C36H36ClN3O4S — CID 143050848

IUPAC2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxypyrrolidin-1-yl)phenyl]methoxy]phenyl]-3-cycloheptylthieno[2,3-d]imidazole-5-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(OCc4cc(N5CCCC5O)ccc4-c4ccc(Cl)cc4)cc3)n(C3CCCCCC3)c2s1
InChIInChI=1S/C36H36ClN3O4S/c37-26-13-9-23(10-14-26)30-18-15-28(39-19-5-8-33(39)41)20-25(30)22-44-29-16-11-24(12-17-29)34-38-31-21-32(36(42)43)45-35(31)40(34)27-6-3-1-2-4-7-27/h9-18,20-21,27,33,41H,1-8,19,22H2,(H,42,43)
InChIKeyPBCHAMKEMNDIJQ-UHFFFAOYSA-N
MW642.22 g/mol
LogP9.18
Rot. Bonds8

About 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxypyrrolidin-1-yl)phenyl]methoxy]phenyl]-3-cycloheptylthieno[2,3-d]imidazole-5-carboxylic acid

2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxypyrrolidin-1-yl)phenyl]methoxy]phenyl]-3-cycloheptylthieno[2,3-d]imidazole-5-carboxylic acid (PubChem CID 143050848) has the molecular formula C36H36ClN3O4S and a molecular weight of 642.22 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxypyrrolidin-1-yl)phenyl]methoxy]phenyl]-3-cycloheptylthieno[2,3-d]imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxypyrrolidin-1-yl)phenyl]methoxy]phenyl]-3-cycloheptylthieno[2,3-d]imidazole-5-carboxylic acid
PubChem CID143050848
Molecular FormulaC36H36ClN3O4S
Molecular Weight642.22 g/mol
Exact Mass641.21
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxypyrrolidin-1-yl)phenyl]methoxy]phenyl]-3-cycloheptylthieno[2,3-d]imidazole-5-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(OCc4cc(N5CCCC5O)ccc4-c4ccc(Cl)cc4)cc3)n(C3CCCCCC3)c2s1
InChIInChI=1S/C36H36ClN3O4S/c37-26-13-9-23(10-14-26)30-18-15-28(39-19-5-8-33(39)41)20-25(30)22-44-29-16-11-24(12-17-29)34-38-31-21-32(36(42)43)45-35(31)40(34)27-6-3-1-2-4-7-27/h9-18,20-21,27,33,41H,1-8,19,22H2,(H,42,43)
InChIKeyPBCHAMKEMNDIJQ-UHFFFAOYSA-N
XLogP9.18
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.22
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxypyrrolidin-1-yl)phenyl]methoxy]phenyl]-3-cycloheptylthieno[2,3-d]imidazole-5-carboxylic acid 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

2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 11845101
2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide
CID 142962536
4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
CID 6483197
methyl 2-[4-[[2-(4-chlorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate
CID 10122322
2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69473426
2-[4-[[2-(4-chlorophenyl)-5-(2-pyridin-4-ylethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;dihydrochloride
CID 69471953
2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-3-cyclohexyl-N-methylsulfonylimidazo[4,5-b]pyridine-6-carboxamide
CID 22660801
2-[4-[[2-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid
CID 91255919
2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-4-carboxylic acid
CID 91153627
2-[4-[[2-(4-chlorophenyl)-5-(cyclopropylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69469931
4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide
CID 141060824
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid
CID 6483203

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxypyrrolidin-1-yl)phenyl]methoxy]phenyl]-3-cycloheptylthieno[2,3-d]imidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxypyrrolidin-1-yl)phenyl]methoxy]phenyl]-3-cycloheptylthieno[2,3-d]imidazole-5-carboxylic acid (CID 143050848) is 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxypyrrolidin-1-yl)phenyl]methoxy]phenyl]-3-cycloheptylthieno[2,3-d]imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxypyrrolidin-1-yl)phenyl]methoxy]phenyl]-3-cycloheptylthieno[2,3-d]imidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxypyrrolidin-1-yl)phenyl]methoxy]phenyl]-3-cycloheptylthieno[2,3-d]imidazole-5-carboxylic acid is O=C(O)c1cc2nc(-c3ccc(OCc4cc(N5CCCC5O)ccc4-c4ccc(Cl)cc4)cc3)n(C3CCCCCC3)c2s1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxypyrrolidin-1-yl)phenyl]methoxy]phenyl]-3-cycloheptylthieno[2,3-d]imidazole-5-carboxylic acid?
The InChIKey is PBCHAMKEMNDIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN3O4S/c37-26-13-9-23(10-14-26)30-18-15-28(39-19-5-8-33(39)41)20-25(30)22-44-29-16-11-24(12-17-29)34-38-31-21-32(36(42)43)45-35(31)40(34)27-6-3-1-2-4-7-27/h9-18,20-21,27,33,41H,1-8,19,22H2,(H,42,43).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxypyrrolidin-1-yl)phenyl]methoxy]phenyl]-3-cycloheptylthieno[2,3-d]imidazole-5-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxypyrrolidin-1-yl)phenyl]methoxy]phenyl]-3-cycloheptylthieno[2,3-d]imidazole-5-carboxylic acid has a molecular weight of 642.22 g/mol, XLogP of 9.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxypyrrolidin-1-yl)phenyl]methoxy]phenyl]-3-cycloheptylthieno[2,3-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 143050848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).