1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid

C55H42BrN7O6S2 — CID 158673758

IUPAC1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid
SMILESO=C(NC1CCOCC1)c1ccc2c(c1)ncn2-c1cccc(-c2ccsc2)c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccsc2)c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(Br)c1
InChIInChI=1S/C23H21N3O2S.C18H12N2O2S.C14H9BrN2O2/c27-23(25-19-6-9-28-10-7-19)17-4-5-22-21(13-17)24-15-26(22)20-3-1-2-16(12-20)18-8-11-29-14-18;21-18(22)13-4-5-17-16(9-13)19-11-20(17)15-3-1-2-12(8-15)14-6-7-23-10-14;15-10-2-1-3-11(7-10)17-8-16-12-6-9(14(18)19)4-5-13(12)17/h1-5,8,11-15,19H,6-7,9-10H2,(H,25,27);1-11H,(H,21,22);1-8H,(H,18,19)
InChIKeyIEGKSUPGCSGTMQ-UHFFFAOYSA-N
MW1041.02 g/mol
LogP12.60
Rot. Bonds9

About 1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid

1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid (PubChem CID 158673758) has the molecular formula C55H42BrN7O6S2 and a molecular weight of 1041.02 g/mol. Its IUPAC name is 1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid
PubChem CID158673758
Molecular FormulaC55H42BrN7O6S2
Molecular Weight1041.02 g/mol
Exact Mass1039.18
IUPAC Name1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid
SMILESO=C(NC1CCOCC1)c1ccc2c(c1)ncn2-c1cccc(-c2ccsc2)c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccsc2)c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(Br)c1
InChIInChI=1S/C23H21N3O2S.C18H12N2O2S.C14H9BrN2O2/c27-23(25-19-6-9-28-10-7-19)17-4-5-22-21(13-17)24-15-26(22)20-3-1-2-16(12-20)18-8-11-29-14-18;21-18(22)13-4-5-17-16(9-13)19-11-20(17)15-3-1-2-12(8-15)14-6-7-23-10-14;15-10-2-1-3-11(7-10)17-8-16-12-6-9(14(18)19)4-5-13(12)17/h1-5,8,11-15,19H,6-7,9-10H2,(H,25,27);1-11H,(H,21,22);1-8H,(H,18,19)
InChIKeyIEGKSUPGCSGTMQ-UHFFFAOYSA-N
XLogP12.60
TPSA166.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.02
LogP ≤ 512.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

US12384801, Example 11.1
CID 155577570
3-amino-4-(methylamino)benzoic acid;N-(2-amino-5-thiophen-2-ylphenyl)-1-methylbenzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;4-(methylamino)-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;1-methyl-N-(2-nitro-5-thiophen-2-ylphenyl)benzimidazole-5-carboxamide;2-nitro-5-thiophen-2-ylaniline
CID 157682895
N-cyclohexyl-1-(4-hydroxybutyl)-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;N-cyclohexyl-1-(5-hydroxypentyl)-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;N-cyclohexyl-1-(3-methoxypropyl)-N-methyl-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide;methyl 6-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]hexanoate
CID 157769870
3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane
CID 158554555
1-(3-amino-3-oxopropyl)-2-[1-(4-bromophenyl)ethenylamino]-N-cyclohexyl-N-methylbenzimidazole-5-carboxamide;ethyl 4-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]butanoate;ethyl 3-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;methyl 5-[5-[cyclohexyl(methyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]pentanoate
CID 161437793
2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid
CID 163594465
2-(2-amino-5-thiophen-2-ylphenyl)-1-(1-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(1-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;1-methylbenzimidazole-5-carboxylic acid
CID 163866070
1-[3-[(5-Bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
CID 164935738
1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 167634735

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid (CID 158673758) is 1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid is O=C(NC1CCOCC1)c1ccc2c(c1)ncn2-c1cccc(-c2ccsc2)c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccsc2)c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid?
The InChIKey is IEGKSUPGCSGTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S.C18H12N2O2S.C14H9BrN2O2/c27-23(25-19-6-9-28-10-7-19)17-4-5-22-21(13-17)24-15-26(22)20-3-1-2-16(12-20)18-8-11-29-14-18;21-18(22)13-4-5-17-16(9-13)19-11-20(17)15-3-1-2-12(8-15)14-6-7-23-10-14;15-10-2-1-3-11(7-10)17-8-16-12-6-9(14(18)19)4-5-13(12)17/h1-5,8,11-15,19H,6-7,9-10H2,(H,25,27);1-11H,(H,21,22);1-8H,(H,18,19).
What are the key properties of 1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid?
1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid has a molecular weight of 1041.02 g/mol, XLogP of 12.60, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 158673758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).