methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate

C10H7FO3S — CID 131331156

IUPACmethyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(F)ccc2c1O
InChIInChI=1S/C10H7FO3S/c1-14-10(13)9-8(12)6-3-2-5(11)4-7(6)15-9/h2-4,12H,1H3
InChIKeyDAVQBHUPUSUJPR-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.53
Rot. Bonds1

About methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate

methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate (PubChem CID 131331156) has the molecular formula C10H7FO3S and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate
PubChem CID131331156
Molecular FormulaC10H7FO3S
Molecular Weight226.23 g/mol
Exact Mass226.01
IUPAC Namemethyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(F)ccc2c1O
InChIInChI=1S/C10H7FO3S/c1-14-10(13)9-8(12)6-3-2-5(11)4-7(6)15-9/h2-4,12H,1H3
InChIKeyDAVQBHUPUSUJPR-UHFFFAOYSA-N
XLogP2.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Analyze methyl 6-fluoro-3-hydroxy-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

Related Compounds

methyl 3-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxylate
CID 59625710
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 993999
(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 26101594
3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 177019844
methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
CID 53106895
6-fluoro-3-(2,4,6-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
CID 168780951
methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43405727
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4858749
3-(2,6-difluoro-3-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780930
(4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8764200
3-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 168780985
3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 26884419

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate (CID 131331156) is methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(F)ccc2c1O.
What is the InChIKey of methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate?
The InChIKey is DAVQBHUPUSUJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO3S/c1-14-10(13)9-8(12)6-3-2-5(11)4-7(6)15-9/h2-4,12H,1H3.
What are the key properties of methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate?
methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 131331156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).