2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid

C14H11ClO3S — CID 118222154

IUPAC2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid
SMILESCC(=O)c1cc(CC(=O)O)c(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C14H11ClO3S/c1-8(16)12-6-10(7-13(17)18)14(19-12)9-2-4-11(15)5-3-9/h2-6H,7H2,1H3,(H,17,18)
InChIKeyWDUJCAVHGNMTDI-UHFFFAOYSA-N
MW294.76 g/mol
LogP3.90
Rot. Bonds4

About 2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid

2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid (PubChem CID 118222154) has the molecular formula C14H11ClO3S and a molecular weight of 294.76 g/mol. Its IUPAC name is 2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid
PubChem CID118222154
Molecular FormulaC14H11ClO3S
Molecular Weight294.76 g/mol
Exact Mass294.01
IUPAC Name2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid
SMILESCC(=O)c1cc(CC(=O)O)c(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C14H11ClO3S/c1-8(16)12-6-10(7-13(17)18)14(19-12)9-2-4-11(15)5-3-9/h2-6H,7H2,1H3,(H,17,18)
InChIKeyWDUJCAVHGNMTDI-UHFFFAOYSA-N
XLogP3.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid?
The IUPAC name of 2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid (CID 118222154) is 2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid is CC(=O)c1cc(CC(=O)O)c(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid?
The InChIKey is WDUJCAVHGNMTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO3S/c1-8(16)12-6-10(7-13(17)18)14(19-12)9-2-4-11(15)5-3-9/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid?
2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid has a molecular weight of 294.76 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid is sourced from PubChem (CID 118222154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).