methyl 5-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylate

C14H12N2O2S — CID 13299012

IUPACmethyl 5-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(Cn3ccnc3)ccc2s1
InChIInChI=1S/C14H12N2O2S/c1-18-14(17)13-7-11-6-10(2-3-12(11)19-13)8-16-5-4-15-9-16/h2-7,9H,8H2,1H3
InChIKeyLNHMZMUBPWILBD-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.93
Rot. Bonds3

About methyl 5-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylate

methyl 5-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylate (PubChem CID 13299012) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 5-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylate
PubChem CID13299012
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Namemethyl 5-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(Cn3ccnc3)ccc2s1
InChIInChI=1S/C14H12N2O2S/c1-18-14(17)13-7-11-6-10(2-3-12(11)19-13)8-16-5-4-15-9-16/h2-7,9H,8H2,1H3
InChIKeyLNHMZMUBPWILBD-UHFFFAOYSA-N
XLogP2.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-Imidazol-1-ylmethyl-3-methyl-benzo[b]thiophene-2-carboxylic acid
CID 13663022
5-Imidazol-1-ylmethyl-3-methyl-benzo[b]thiophene-2-carboxylic acid
CID 13663028
2-Imidazol-1-ylmethyl-3-methyl-benzo[b]thiophene-5-carboxylic acid
CID 13663094
2-Imidazol-1-ylmethyl-3-methyl-benzo[b]thiophene-6-carboxylic acid
CID 13663096
3-Chloro-2-imidazol-1-ylmethyl-benzo[b]thiophene-6-carboxylic acid
CID 13663097
5-Imidazol-1-ylmethyl-4,5,6,7-tetrahydro-benzo[b]thiophene-2-carboxylic acid
CID 14501917
6-Imidazol-1-ylmethyl-benzo[b]thiophene-2-carboxylic acid
CID 13663020
6-Imidazol-1-ylmethyl-benzo[b]thiophene-3-carboxylic acid
CID 13663021
3-Chloro-6-imidazol-1-ylmethyl-benzo[b]thiophene-2-carboxylic acid
CID 13663023
5-Imidazol-1-ylmethyl-benzo[b]thiophene-2-carboxylic acid
CID 13663026
7-Imidazol-1-ylmethyl-benzo[b]thiophene-2-carboxylic acid
CID 13663029
7-Imidazol-1-ylmethyl-benzo[b]thiophene-3-carboxylic acid
CID 13663030

Frequently Asked Questions

What is the IUPAC name of methyl 5-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylate (CID 13299012) is methyl 5-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(Cn3ccnc3)ccc2s1.
What is the InChIKey of methyl 5-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is LNHMZMUBPWILBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-18-14(17)13-7-11-6-10(2-3-12(11)19-13)8-16-5-4-15-9-16/h2-7,9H,8H2,1H3.
What are the key properties of methyl 5-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylate?
methyl 5-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 272.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 13299012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).