4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid

C15H14N2O3S — CID 135857080

IUPAC4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIInChI=1S/C15H14N2O3S/c18-13-11-2-1-3-12(11)16-15(17-13)21-8-9-4-6-10(7-5-9)14(19)20/h4-7H,1-3,8H2,(H,19,20)(H,16,17,18)
InChIKeyUFCNXRFIGHNKSK-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.25
Rot. Bonds4

About 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid

4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 135857080) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID135857080
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIInChI=1S/C15H14N2O3S/c18-13-11-2-1-3-12(11)16-15(17-13)21-8-9-4-6-10(7-5-9)14(19)20/h4-7H,1-3,8H2,(H,19,20)(H,16,17,18)
InChIKeyUFCNXRFIGHNKSK-UHFFFAOYSA-N
XLogP2.25
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoic 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

3-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic Acid
CID 135781005
3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923074
3-[(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142880
3-[(5-chloro-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142882
3-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142914
3-[(5-cyano-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142911
4-{[(5-Cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]methyl}benzoic acid
CID 135734203
4-[[(4-Oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester
CID 135546884
Methyl 4-(((4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 135438731
4-({[Anilino(cyanoimino)methyl]sulfanyl}methyl)benzoic acid
CID 5153783
4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]benzoic acid
CID 2052606
Methyl 4-(((4-hydroxy-6-methylpyrimidin-2-yl)thio)methyl)benzoate
CID 135468294

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 135857080) is 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1.
What is the InChIKey of 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is UFCNXRFIGHNKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c18-13-11-2-1-3-12(11)16-15(17-13)21-8-9-4-6-10(7-5-9)14(19)20/h4-7H,1-3,8H2,(H,19,20)(H,16,17,18).
What are the key properties of 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 302.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 135857080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).