6-methyl-2-(5-phenylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid;2-(4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid

C37H26N4O4S2 — CID 157172278

IUPAC6-methyl-2-(5-phenylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid;2-(4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccccc4)s3)[nH]c2c1.O=C(O)c1cccc2[nH]c(-c3ccc(-c4cccs4)cc3)nc12
InChIInChI=1S/C19H14N2O2S.C18H12N2O2S/c1-11-9-13(19(22)23)17-14(10-11)20-18(21-17)16-8-7-15(24-16)12-5-3-2-4-6-12;21-18(22)13-3-1-4-14-16(13)20-17(19-14)12-8-6-11(7-9-12)15-5-2-10-23-15/h2-10H,1H3,(H,20,21)(H,22,23);1-10H,(H,19,20)(H,21,22)
InChIKeyANPMCLVNWSKIEI-UHFFFAOYSA-N
MW654.77 g/mol
LogP9.62
Rot. Bonds6

About 6-methyl-2-(5-phenylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid;2-(4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid

6-methyl-2-(5-phenylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid;2-(4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 157172278) has the molecular formula C37H26N4O4S2 and a molecular weight of 654.77 g/mol. Its IUPAC name is 6-methyl-2-(5-phenylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid;2-(4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-(5-phenylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid;2-(4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid
PubChem CID157172278
Molecular FormulaC37H26N4O4S2
Molecular Weight654.77 g/mol
Exact Mass654.14
IUPAC Name6-methyl-2-(5-phenylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid;2-(4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccccc4)s3)[nH]c2c1.O=C(O)c1cccc2[nH]c(-c3ccc(-c4cccs4)cc3)nc12
InChIInChI=1S/C19H14N2O2S.C18H12N2O2S/c1-11-9-13(19(22)23)17-14(10-11)20-18(21-17)16-8-7-15(24-16)12-5-3-2-4-6-12;21-18(22)13-3-1-4-14-16(13)20-17(19-14)12-8-6-11(7-9-12)15-5-2-10-23-15/h2-10H,1H3,(H,20,21)(H,22,23);1-10H,(H,19,20)(H,21,22)
InChIKeyANPMCLVNWSKIEI-UHFFFAOYSA-N
XLogP9.62
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 59.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

US11028054, Example 25
CID 146525397
US11028054, Example 1
CID 135313564
6-methyl-2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 46945790
6-methyl-2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 58073793
2-(2,3,5,6-tetrafluoro-4-thiophen-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 58073850
2-(2,3,5,6-tetrafluoro-4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 88583057
6-methyl-2-(4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 58073917
US11028054, Example 36
CID 135314518
2-(2-thienyl)-1H-benzimidazole-4-carboxylic acid
CID 16740773
7-Fluoro-2-(thiophen-2-yl)-1H-benzo[d]imidazole-4-carboxylic Acid
CID 58381454
6-[4-[2-[dihydroxy(thiomorpholin-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 135313813
6-[4-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 135314515

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(5-phenylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid;2-(4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-methyl-2-(5-phenylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid;2-(4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid (CID 157172278) is 6-methyl-2-(5-phenylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid;2-(4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-(5-phenylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid;2-(4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-(5-phenylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid;2-(4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccccc4)s3)[nH]c2c1.O=C(O)c1cccc2[nH]c(-c3ccc(-c4cccs4)cc3)nc12.
What is the InChIKey of 6-methyl-2-(5-phenylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid;2-(4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is ANPMCLVNWSKIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2S.C18H12N2O2S/c1-11-9-13(19(22)23)17-14(10-11)20-18(21-17)16-8-7-15(24-16)12-5-3-2-4-6-12;21-18(22)13-3-1-4-14-16(13)20-17(19-14)12-8-6-11(7-9-12)15-5-2-10-23-15/h2-10H,1H3,(H,20,21)(H,22,23);1-10H,(H,19,20)(H,21,22).
What are the key properties of 6-methyl-2-(5-phenylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid;2-(4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid?
6-methyl-2-(5-phenylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid;2-(4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 654.77 g/mol, XLogP of 9.62, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(5-phenylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid;2-(4-thiophen-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 157172278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).