3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid

C10H8O3S — CID 117171039

IUPAC3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2scc(CO)c12
InChIInChI=1S/C10H8O3S/c11-4-6-5-14-8-3-1-2-7(9(6)8)10(12)13/h1-3,5,11H,4H2,(H,12,13)
InChIKeyPVXNQWPLEYGNRB-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.09
Rot. Bonds2

About 3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid

3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid (PubChem CID 117171039) has the molecular formula C10H8O3S and a molecular weight of 208.24 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid
PubChem CID117171039
Molecular FormulaC10H8O3S
Molecular Weight208.24 g/mol
Exact Mass208.02
IUPAC Name3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2scc(CO)c12
InChIInChI=1S/C10H8O3S/c11-4-6-5-14-8-3-1-2-7(9(6)8)10(12)13/h1-3,5,11H,4H2,(H,12,13)
InChIKeyPVXNQWPLEYGNRB-UHFFFAOYSA-N
XLogP2.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-1-benzothiophene-3-carboxylic acid
CID 84779594
3-[(4-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
CID 117171028
3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid
CID 117171010
[4-(aminomethyl)-1-benzothiophen-3-yl]methanol
CID 117170804
(4-fluoro-1-benzothiophen-3-yl)methanol
CID 117119260
3-(1-fluoroethyl)-1-benzothiophene-4-carboxylic acid
CID 84689054
8-(hydroxymethyl)naphthalene-1,4,5-tricarboxylic acid
CID 130315879
2-fluoro-3-(hydroxymethyl)benzoic acid
CID 2774489
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid
CID 84695893
3-chloro-2-methyl-1-benzothiophene-4-carboxylic acid
CID 131146433
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid (CID 117171039) is 3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid is O=C(O)c1cccc2scc(CO)c12.
What is the InChIKey of 3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid?
The InChIKey is PVXNQWPLEYGNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S/c11-4-6-5-14-8-3-1-2-7(9(6)8)10(12)13/h1-3,5,11H,4H2,(H,12,13).
What are the key properties of 3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid?
3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid has a molecular weight of 208.24 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 117171039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).