2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C14H16O3S — CID 167690830

IUPAC2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(CC(=O)C2CC2)sc2c1CCCC2
InChIInChI=1S/C14H16O3S/c15-10(8-5-6-8)7-12-13(14(16)17)9-3-1-2-4-11(9)18-12/h8H,1-7H2,(H,16,17)
InChIKeyWXLVCKXRIHPVIE-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.85
Rot. Bonds4

About 2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 167690830) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID167690830
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(CC(=O)C2CC2)sc2c1CCCC2
InChIInChI=1S/C14H16O3S/c15-10(8-5-6-8)7-12-13(14(16)17)9-3-1-2-4-11(9)18-12/h8H,1-7H2,(H,16,17)
InChIKeyWXLVCKXRIHPVIE-UHFFFAOYSA-N
XLogP2.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 167690830) is 2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is O=C(O)c1c(CC(=O)C2CC2)sc2c1CCCC2.
What is the InChIKey of 2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is WXLVCKXRIHPVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c15-10(8-5-6-8)7-12-13(14(16)17)9-3-1-2-4-11(9)18-12/h8H,1-7H2,(H,16,17).
What are the key properties of 2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 264.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 167690830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).