methyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate

C33H27N3O4S — CID 139050211

IUPACmethyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(-n2c(-c3cccs3)cc(-c3ccccc3)c2C(=O)c2ccccc2)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C33H27N3O4S/c1-39-18-17-35-27-16-15-24(32(38)40-2)20-26(27)34-33(35)36-28(29-14-9-19-41-29)21-25(22-10-5-3-6-11-22)30(36)31(37)23-12-7-4-8-13-23/h3-16,19-21H,17-18H2,1-2H3
InChIKeyNERFHYLXDQHCLR-UHFFFAOYSA-N
MW561.66 g/mol
LogP6.89
Rot. Bonds9

About methyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 139050211) has the molecular formula C33H27N3O4S and a molecular weight of 561.66 g/mol. Its IUPAC name is methyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID139050211
Molecular FormulaC33H27N3O4S
Molecular Weight561.66 g/mol
Exact Mass561.17
IUPAC Namemethyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(-n2c(-c3cccs3)cc(-c3ccccc3)c2C(=O)c2ccccc2)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C33H27N3O4S/c1-39-18-17-35-27-16-15-24(32(38)40-2)20-26(27)34-33(35)36-28(29-14-9-19-41-29)21-25(22-10-5-3-6-11-22)30(36)31(37)23-12-7-4-8-13-23/h3-16,19-21H,17-18H2,1-2H3
InChIKeyNERFHYLXDQHCLR-UHFFFAOYSA-N
XLogP6.89
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate 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

Ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate
CID 2999624
1-Cyclohexyl-2-thien-2-YL-1H-benzimidazole-5-carboxylic acid
CID 491103
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(3-thienyl)-
CID 491116
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(5-methyl-2-thienyl)-
CID 491105
Methyl 2-(9-ethyl-9H-carbazol-3-yl)-1-(2-methoxyethyl)-1H-benzimidazole-5-carboxylate
CID 76281450
Ethyl 1-(2-methoxyethyl)-2-[9-(2-methoxyethyl)-9H-carbazol-3-yl]-1H-benzimidazole-5-carboxylate
CID 76282962
benzyl N-[2-[2-(methoxycarbonylamino)-5-(thiophene-2-carbonyl)benzimidazol-1-yl]ethyl]carbamate
CID 44354729
1-Cyclohexyl-2-(5-ethyl-thiophen-2-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44386464
2-(5-Carboxy-thiophen-2-yl)-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 44386513
methyl 1-(3-aminopropyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxylate
CID 44432438
cyclohexyl 1-(3-aminopropyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxylate
CID 44432439
US10179123, Example 2-15
CID 124187965

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 139050211) is methyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(-n2c(-c3cccs3)cc(-c3ccccc3)c2C(=O)c2ccccc2)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is NERFHYLXDQHCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O4S/c1-39-18-17-35-27-16-15-24(32(38)40-2)20-26(27)34-33(35)36-28(29-14-9-19-41-29)21-25(22-10-5-3-6-11-22)30(36)31(37)23-12-7-4-8-13-23/h3-16,19-21H,17-18H2,1-2H3.
What are the key properties of methyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
methyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 561.66 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzoyl-3-phenyl-5-thiophen-2-ylpyrrol-1-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 139050211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).