3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate

C17H14O5S2 — CID 159047160

IUPAC3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate
SMILESCOC(=O)c1ccccc1S.O=C(O)c1sc2ccccc2c1O
InChIInChI=1S/C9H6O3S.C8H8O2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;1-10-8(9)6-4-2-3-5-7(6)11/h1-4,10H,(H,11,12);2-5,11H,1H3
InChIKeyJWULKIBMOISNFG-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.07
Rot. Bonds2

About 3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate

3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate (PubChem CID 159047160) has the molecular formula C17H14O5S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate.

Molecular Properties

Compound Name3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate
PubChem CID159047160
Molecular FormulaC17H14O5S2
Molecular Weight362.43 g/mol
Exact Mass362.03
IUPAC Name3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate
SMILESCOC(=O)c1ccccc1S.O=C(O)c1sc2ccccc2c1O
InChIInChI=1S/C9H6O3S.C8H8O2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;1-10-8(9)6-4-2-3-5-7(6)11/h1-4,10H,(H,11,12);2-5,11H,1H3
InChIKeyJWULKIBMOISNFG-UHFFFAOYSA-N
XLogP4.07
TPSA83.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate 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-(aminomethyl)-1-benzothiophene-2-carboxylate
CID 50988559
methyl 2-sulfanylbenzoate;sulfuryl dichloride
CID 87177187
methyl 3-(methylamino)-1-benzothiophene-2-carboxylate
CID 12789528
3-hydroxy-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 86129650
methyl 3-acetyloxy-1-benzothiophene-2-carboxylate
CID 90142342
methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid
CID 161110509
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 6-fluoro-3-hydroxy-1-benzothiophene-2-carboxylate
CID 131331156
methyl 3-ethenyl-1-benzothiophene-2-carboxylate
CID 163628289
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
dimethyl 2-benzothiophene-1,3-dicarboxylate
CID 24977408
methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
CID 20944590

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate?
The IUPAC name of 3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate (CID 159047160) is 3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate.
What is the SMILES notation for 3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate?
The canonical SMILES for 3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate is COC(=O)c1ccccc1S.O=C(O)c1sc2ccccc2c1O.
What is the InChIKey of 3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate?
The InChIKey is JWULKIBMOISNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3S.C8H8O2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;1-10-8(9)6-4-2-3-5-7(6)11/h1-4,10H,(H,11,12);2-5,11H,1H3.
What are the key properties of 3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate?
3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate has a molecular weight of 362.43 g/mol, XLogP of 4.07, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate is sourced from PubChem (CID 159047160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).