7-hydroxy-3-(hydroxymethyl)-4-thiophen-3-ylnaphthalene-2-carboxylic acid

C16H12O4S — CID 19930245

IUPAC7-hydroxy-3-(hydroxymethyl)-4-thiophen-3-ylnaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(O)ccc2c(-c2ccsc2)c1CO
InChIInChI=1S/C16H12O4S/c17-7-14-13(16(19)20)6-10-5-11(18)1-2-12(10)15(14)9-3-4-21-8-9/h1-6,8,17-18H,7H2,(H,19,20)
InChIKeyXHERKVFNNCOWJZ-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.46
Rot. Bonds3

About 7-hydroxy-3-(hydroxymethyl)-4-thiophen-3-ylnaphthalene-2-carboxylic acid

7-hydroxy-3-(hydroxymethyl)-4-thiophen-3-ylnaphthalene-2-carboxylic acid (PubChem CID 19930245) has the molecular formula C16H12O4S and a molecular weight of 300.33 g/mol. Its IUPAC name is 7-hydroxy-3-(hydroxymethyl)-4-thiophen-3-ylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-hydroxy-3-(hydroxymethyl)-4-thiophen-3-ylnaphthalene-2-carboxylic acid
PubChem CID19930245
Molecular FormulaC16H12O4S
Molecular Weight300.33 g/mol
Exact Mass300.05
IUPAC Name7-hydroxy-3-(hydroxymethyl)-4-thiophen-3-ylnaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(O)ccc2c(-c2ccsc2)c1CO
InChIInChI=1S/C16H12O4S/c17-7-14-13(16(19)20)6-10-5-11(18)1-2-12(10)15(14)9-3-4-21-8-9/h1-6,8,17-18H,7H2,(H,19,20)
InChIKeyXHERKVFNNCOWJZ-UHFFFAOYSA-N
XLogP3.46
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid
CID 19103233
7,8-dichloro-2-thiophen-3-ylquinoline-4-carboxylic acid
CID 63462654
3,7-dihydroxynaphthalene-1-carboxylic acid
CID 23130130
4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid
CID 19930902
4-thiophen-3-ylbenzene-1,3-dicarboxylic acid
CID 59395096
6,7-difluoro-2-thiophen-3-ylquinoline-4-carboxylic acid
CID 80746977
3,7-dihydroxynaphthalene-2-carboxylic acid
CID 158168218
5-methyl-2-thiophen-3-ylbenzoic acid
CID 53224821
4-phenyl-3-thiophen-3-ylphenol
CID 141017100
1-amino-6-hydroxynaphthalene-2-carboxylic acid
CID 115022788
4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid
CID 172833570
6-oxo-3-thiophen-3-yl-1H-pyridazine-5-carboxylic acid
CID 91392997

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(hydroxymethyl)-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The IUPAC name of 7-hydroxy-3-(hydroxymethyl)-4-thiophen-3-ylnaphthalene-2-carboxylic acid (CID 19930245) is 7-hydroxy-3-(hydroxymethyl)-4-thiophen-3-ylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 7-hydroxy-3-(hydroxymethyl)-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The canonical SMILES for 7-hydroxy-3-(hydroxymethyl)-4-thiophen-3-ylnaphthalene-2-carboxylic acid is O=C(O)c1cc2cc(O)ccc2c(-c2ccsc2)c1CO.
What is the InChIKey of 7-hydroxy-3-(hydroxymethyl)-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
The InChIKey is XHERKVFNNCOWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c17-7-14-13(16(19)20)6-10-5-11(18)1-2-12(10)15(14)9-3-4-21-8-9/h1-6,8,17-18H,7H2,(H,19,20).
What are the key properties of 7-hydroxy-3-(hydroxymethyl)-4-thiophen-3-ylnaphthalene-2-carboxylic acid?
7-hydroxy-3-(hydroxymethyl)-4-thiophen-3-ylnaphthalene-2-carboxylic acid has a molecular weight of 300.33 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(hydroxymethyl)-4-thiophen-3-ylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 19930245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).