2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid

C11H12O3S — CID 86242299

IUPAC2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
SMILESCC(=O)c1cc2c(s1)CCCC2C(=O)O
InChIInChI=1S/C11H12O3S/c1-6(12)10-5-8-7(11(13)14)3-2-4-9(8)15-10/h5,7H,2-4H2,1H3,(H,13,14)
InChIKeyKXQLQHLYJDIANG-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.46
Rot. Bonds2

About 2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid

2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid (PubChem CID 86242299) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
PubChem CID86242299
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
SMILESCC(=O)c1cc2c(s1)CCCC2C(=O)O
InChIInChI=1S/C11H12O3S/c1-6(12)10-5-8-7(11(13)14)3-2-4-9(8)15-10/h5,7H,2-4H2,1H3,(H,13,14)
InChIKeyKXQLQHLYJDIANG-UHFFFAOYSA-N
XLogP2.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
6,7-diethoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 82027305
(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 96621503
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105113140
6,7-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 82027298
2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylic acid
CID 83910063
methyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 83985741
5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 10561783
2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride
CID 119041795
(1S)-5-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 86336246
N'-(5-acetylthiophene-2-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9089399
N-[4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]acetamide
CID 82687102

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid (CID 86242299) is 2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid is CC(=O)c1cc2c(s1)CCCC2C(=O)O.
What is the InChIKey of 2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid?
The InChIKey is KXQLQHLYJDIANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-6(12)10-5-8-7(11(13)14)3-2-4-9(8)15-10/h5,7H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid?
2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid has a molecular weight of 224.28 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 86242299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).