2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylic acid

C19H16N2O2S — CID 14501971

IUPAC2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)C1=Cc2cc(C(c3ccccc3)n3ccnc3)sc2CC1
InChIInChI=1S/C19H16N2O2S/c22-19(23)14-6-7-16-15(10-14)11-17(24-16)18(21-9-8-20-12-21)13-4-2-1-3-5-13/h1-5,8-12,18H,6-7H2,(H,22,23)
InChIKeyRTSFYQCKYBFVGL-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.00
Rot. Bonds4

About 2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylic acid

2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylic acid (PubChem CID 14501971) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylic acid
PubChem CID14501971
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)C1=Cc2cc(C(c3ccccc3)n3ccnc3)sc2CC1
InChIInChI=1S/C19H16N2O2S/c22-19(23)14-6-7-16-15(10-14)11-17(24-16)18(21-9-8-20-12-21)13-4-2-1-3-5-13/h1-5,8-12,18H,6-7H2,(H,22,23)
InChIKeyRTSFYQCKYBFVGL-UHFFFAOYSA-N
XLogP4.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylic acid (CID 14501971) is 2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylic acid is O=C(O)C1=Cc2cc(C(c3ccccc3)n3ccnc3)sc2CC1.
What is the InChIKey of 2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylic acid?
The InChIKey is RTSFYQCKYBFVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c22-19(23)14-6-7-16-15(10-14)11-17(24-16)18(21-9-8-20-12-21)13-4-2-1-3-5-13/h1-5,8-12,18H,6-7H2,(H,22,23).
What are the key properties of 2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylic acid?
2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylic acid has a molecular weight of 336.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[imidazol-1-yl(phenyl)methyl]-6,7-dihydro-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 14501971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).