2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid

C10H8O4S — CID 91292281

IUPAC2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid
SMILESO=C(O)Cc1ccc(O)c2c(O)csc12
InChIInChI=1S/C10H8O4S/c11-6-2-1-5(3-8(13)14)10-9(6)7(12)4-15-10/h1-2,4,11-12H,3H2,(H,13,14)
InChIKeyALPFZRGJJXZGDU-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.94
Rot. Bonds2

About 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid

2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid (PubChem CID 91292281) has the molecular formula C10H8O4S and a molecular weight of 224.24 g/mol. Its IUPAC name is 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid.

Molecular Properties

Compound Name2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid
PubChem CID91292281
Molecular FormulaC10H8O4S
Molecular Weight224.24 g/mol
Exact Mass224.01
IUPAC Name2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid
SMILESO=C(O)Cc1ccc(O)c2c(O)csc12
InChIInChI=1S/C10H8O4S/c11-6-2-1-5(3-8(13)14)10-9(6)7(12)4-15-10/h1-2,4,11-12H,3H2,(H,13,14)
InChIKeyALPFZRGJJXZGDU-UHFFFAOYSA-N
XLogP1.94
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(hydroxymethyl)-1-benzothiophene-3,4-diol
CID 130803250
2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130792303
7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol
CID 131223384
4-ethyl-3-hydroxy-1-benzothiophene-7-carbaldehyde
CID 130942152
4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde
CID 131146675
7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
CID 130884454
2-(2-amino-3,4-dihydroxyphenyl)acetic acid
CID 171338430
2-(4,6-dihydroxy-1-benzothiophen-3-yl)acetic acid
CID 130274825
2-(3-hydroxy-4-methyl-1-benzothiophen-7-yl)acetonitrile
CID 131000567
2-(4-hydroxy-2-phenylthiophen-3-yl)acetic acid
CID 69116902
4-ethyl-3-sulfanyl-1-benzothiophen-7-ol
CID 131123131
4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 131080794

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid?
The IUPAC name of 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid (CID 91292281) is 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid.
What is the SMILES notation for 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid?
The canonical SMILES for 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid is O=C(O)Cc1ccc(O)c2c(O)csc12.
What is the InChIKey of 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid?
The InChIKey is ALPFZRGJJXZGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4S/c11-6-2-1-5(3-8(13)14)10-9(6)7(12)4-15-10/h1-2,4,11-12H,3H2,(H,13,14).
What are the key properties of 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid?
2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid has a molecular weight of 224.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxy-1-benzothiophen-7-yl)acetic acid is sourced from PubChem (CID 91292281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).