3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid

C14H12N2O2S — CID 65172636

IUPAC3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1csc2ccccc12
InChIInChI=1S/C14H12N2O2S/c1-9-15-6-12(14(17)18)16(9)7-10-8-19-13-5-3-2-4-11(10)13/h2-6,8H,7H2,1H3,(H,17,18)
InChIKeyDCQKCVJDDLZHHC-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.15
Rot. Bonds3

About 3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid

3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid (PubChem CID 65172636) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid
PubChem CID65172636
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1csc2ccccc12
InChIInChI=1S/C14H12N2O2S/c1-9-15-6-12(14(17)18)16(9)7-10-8-19-13-5-3-2-4-11(10)13/h2-6,8H,7H2,1H3,(H,17,18)
InChIKeyDCQKCVJDDLZHHC-UHFFFAOYSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid
CID 65172846
1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid
CID 79114183
3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid
CID 118416856
1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid
CID 63737907
1-(1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid
CID 79103440
3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65172957
2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid
CID 65172647
3-(2,2-difluoro-2-phenylethyl)-2-methylimidazole-4-carboxylic acid
CID 116789774
1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid
CID 63738088
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385785
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide
CID 17434577
2-(1-benzothiophen-3-yl)-1-(2-methyl-3-pyridinyl)ethanone
CID 105085021

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid (CID 65172636) is 3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid is Cc1ncc(C(=O)O)n1Cc1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid?
The InChIKey is DCQKCVJDDLZHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-9-15-6-12(14(17)18)16(9)7-10-8-19-13-5-3-2-4-11(10)13/h2-6,8H,7H2,1H3,(H,17,18).
What are the key properties of 3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid?
3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid has a molecular weight of 272.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 65172636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).