3-pentyl-1-benzothiophene-2-carboxylic acid

C14H16O2S — CID 82364876

IUPAC3-pentyl-1-benzothiophene-2-carboxylic acid
SMILESCCCCCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C14H16O2S/c1-2-3-4-8-11-10-7-5-6-9-12(10)17-13(11)14(15)16/h5-7,9H,2-4,8H2,1H3,(H,15,16)
InChIKeyOVGXXAQHMWIXGW-UHFFFAOYSA-N
MW248.35 g/mol
LogP4.33
Rot. Bonds5

About 3-pentyl-1-benzothiophene-2-carboxylic acid

3-pentyl-1-benzothiophene-2-carboxylic acid (PubChem CID 82364876) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-pentyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-pentyl-1-benzothiophene-2-carboxylic acid
PubChem CID82364876
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name3-pentyl-1-benzothiophene-2-carboxylic acid
SMILESCCCCCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C14H16O2S/c1-2-3-4-8-11-10-7-5-6-9-12(10)17-13(11)14(15)16/h5-7,9H,2-4,8H2,1H3,(H,15,16)
InChIKeyOVGXXAQHMWIXGW-UHFFFAOYSA-N
XLogP4.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Tiaprofenic Acid
CID 5468
Benzo(b)thiophene-2-carboxylic acid
CID 95864
Benzo[b]thiophene-3-acetic acid
CID 70799
4H,5H-naphtho(1,2-b)thiophene-2-carboxylic acid
CID 695450
Dibenzothiophene-4-carboxylic acid
CID 29886
2-Acetyl-3-hydroxybenzo(B)thiophene
CID 3966848
Benzo(b)thiophene-3-acetic acid, 5-methyl-
CID 121186
4-(Thiophen-2-yl)benzoic acid
CID 736498
4-(3-Thienyl)benzoic acid
CID 736862
4,5,6,7-Tetrahydro-1-benzothiophene-3-carboxylic acid
CID 767738
5-Phenyl-2-Thiophenecarboxylic Acid
CID 736494
2-(2-Thienylcarbonyl)benzoic acid
CID 282654

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-pentyl-1-benzothiophene-2-carboxylic acid (CID 82364876) is 3-pentyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-pentyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-pentyl-1-benzothiophene-2-carboxylic acid is CCCCCc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-pentyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is OVGXXAQHMWIXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-2-3-4-8-11-10-7-5-6-9-12(10)17-13(11)14(15)16/h5-7,9H,2-4,8H2,1H3,(H,15,16).
What are the key properties of 3-pentyl-1-benzothiophene-2-carboxylic acid?
3-pentyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 248.35 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 82364876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).