5-[[2-(1-methylbenzimidazol-2-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid

C17H14N4O2S — CID 56866463

IUPAC5-[[2-(1-methylbenzimidazol-2-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCn1c(-c2nccn2Cc2ccc(C(=O)O)s2)nc2ccccc21
InChIInChI=1S/C17H14N4O2S/c1-20-13-5-3-2-4-12(13)19-16(20)15-18-8-9-21(15)10-11-6-7-14(24-11)17(22)23/h2-9H,10H2,1H3,(H,22,23)
InChIKeyWETXWHKBUUQDFM-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.24
Rot. Bonds4

About 5-[[2-(1-methylbenzimidazol-2-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid

5-[[2-(1-methylbenzimidazol-2-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 56866463) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 5-[[2-(1-methylbenzimidazol-2-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(1-methylbenzimidazol-2-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID56866463
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name5-[[2-(1-methylbenzimidazol-2-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCn1c(-c2nccn2Cc2ccc(C(=O)O)s2)nc2ccccc21
InChIInChI=1S/C17H14N4O2S/c1-20-13-5-3-2-4-12(13)19-16(20)15-18-8-9-21(15)10-11-6-7-14(24-11)17(22)23/h2-9H,10H2,1H3,(H,22,23)
InChIKeyWETXWHKBUUQDFM-UHFFFAOYSA-N
XLogP3.24
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-methylbenzimidazol-2-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-(1-methylbenzimidazol-2-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid (CID 56866463) is 5-[[2-(1-methylbenzimidazol-2-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(1-methylbenzimidazol-2-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-(1-methylbenzimidazol-2-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid is Cn1c(-c2nccn2Cc2ccc(C(=O)O)s2)nc2ccccc21.
What is the InChIKey of 5-[[2-(1-methylbenzimidazol-2-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is WETXWHKBUUQDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-20-13-5-3-2-4-12(13)19-16(20)15-18-8-9-21(15)10-11-6-7-14(24-11)17(22)23/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of 5-[[2-(1-methylbenzimidazol-2-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid?
5-[[2-(1-methylbenzimidazol-2-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 338.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-methylbenzimidazol-2-yl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 56866463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).