4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid

C18H18O3S2 — CID 59074463

IUPAC4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
SMILESCC(=O)c1cc(C2=C(c3cc(C(=O)O)sc3C)CCC2)c(C)s1
InChIInChI=1S/C18H18O3S2/c1-9(19)16-7-14(10(2)22-16)12-5-4-6-13(12)15-8-17(18(20)21)23-11(15)3/h7-8H,4-6H2,1-3H3,(H,20,21)
InChIKeyKYXWAMLSOMUXGK-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.42
Rot. Bonds4

About 4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid

4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid (PubChem CID 59074463) has the molecular formula C18H18O3S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
PubChem CID59074463
Molecular FormulaC18H18O3S2
Molecular Weight346.47 g/mol
Exact Mass346.07
IUPAC Name4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
SMILESCC(=O)c1cc(C2=C(c3cc(C(=O)O)sc3C)CCC2)c(C)s1
InChIInChI=1S/C18H18O3S2/c1-9(19)16-7-14(10(2)22-16)12-5-4-6-13(12)15-8-17(18(20)21)23-11(15)3/h7-8H,4-6H2,1-3H3,(H,20,21)
InChIKeyKYXWAMLSOMUXGK-UHFFFAOYSA-N
XLogP5.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid (CID 59074463) is 4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid is CC(=O)c1cc(C2=C(c3cc(C(=O)O)sc3C)CCC2)c(C)s1.
What is the InChIKey of 4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is KYXWAMLSOMUXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S2/c1-9(19)16-7-14(10(2)22-16)12-5-4-6-13(12)15-8-17(18(20)21)23-11(15)3/h7-8H,4-6H2,1-3H3,(H,20,21).
What are the key properties of 4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 346.47 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-acetyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 59074463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).