5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid

C17H18O3S — CID 10851902

IUPAC5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid
SMILESCc1ccc(Cc2ccc(C(=O)CCCC(=O)O)s2)cc1
InChIInChI=1S/C17H18O3S/c1-12-5-7-13(8-6-12)11-14-9-10-16(21-14)15(18)3-2-4-17(19)20/h5-10H,2-4,11H2,1H3,(H,19,20)
InChIKeyFHSIOWIKHQWNDZ-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.08
Rot. Bonds7

About 5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid

5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid (PubChem CID 10851902) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid
PubChem CID10851902
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid
SMILESCc1ccc(Cc2ccc(C(=O)CCCC(=O)O)s2)cc1
InChIInChI=1S/C17H18O3S/c1-12-5-7-13(8-6-12)11-14-9-10-16(21-14)15(18)3-2-4-17(19)20/h5-10H,2-4,11H2,1H3,(H,19,20)
InChIKeyFHSIOWIKHQWNDZ-UHFFFAOYSA-N
XLogP4.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-(5-methylthiophen-2-yl)-5-oxopentanoic acid
CID 2760078
6-(5-methylthiophen-2-yl)-6-oxohexanoic acid
CID 43446803
dodecanedioic acid;1,4-xylene
CID 66586315
1-(5-ethylthiophen-2-yl)pentan-1-one
CID 43160903
1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione
CID 59961636
pentanedioic acid;toluene
CID 159822689
10-(4-methylphenyl)decanoic acid
CID 54262490
4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid
CID 510829
ethyl 5-[5-(4-methylphenyl)thiophen-2-yl]-5-oxopentanoate
CID 18472288
[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031388
2-chloro-5-[(4-methylphenyl)methyl]thiophene
CID 142995810
4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 27407172

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid (CID 10851902) is 5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid is Cc1ccc(Cc2ccc(C(=O)CCCC(=O)O)s2)cc1.
What is the InChIKey of 5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid?
The InChIKey is FHSIOWIKHQWNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-12-5-7-13(8-6-12)11-14-9-10-16(21-14)15(18)3-2-4-17(19)20/h5-10H,2-4,11H2,1H3,(H,19,20).
What are the key properties of 5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid?
5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid has a molecular weight of 302.40 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 10851902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).