methyl 6-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C14H16N2O2S — CID 14501928

IUPACmethyl 6-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CC(Cn1ccnc1)CC2
InChIInChI=1S/C14H16N2O2S/c1-18-14(17)13-7-11-3-2-10(6-12(11)19-13)8-16-5-4-15-9-16/h4-5,7,9-10H,2-3,6,8H2,1H3
InChIKeyBFGDVTGFXWPAFN-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.54
Rot. Bonds3

About methyl 6-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

methyl 6-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 14501928) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 6-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID14501928
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl 6-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CC(Cn1ccnc1)CC2
InChIInChI=1S/C14H16N2O2S/c1-18-14(17)13-7-11-3-2-10(6-12(11)19-13)8-16-5-4-15-9-16/h4-5,7,9-10H,2-3,6,8H2,1H3
InChIKeyBFGDVTGFXWPAFN-UHFFFAOYSA-N
XLogP2.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 14501928) is methyl 6-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(s1)CC(Cn1ccnc1)CC2.
What is the InChIKey of methyl 6-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is BFGDVTGFXWPAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-18-14(17)13-7-11-3-2-10(6-12(11)19-13)8-16-5-4-15-9-16/h4-5,7,9-10H,2-3,6,8H2,1H3.
What are the key properties of methyl 6-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
methyl 6-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 276.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(imidazol-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 14501928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).