2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)benzoic acid

C14H12N2O2S — CID 62833147

IUPAC2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1Sc1ncnc2c1CCC2
InChIInChI=1S/C14H12N2O2S/c17-14(18)10-4-1-2-7-12(10)19-13-9-5-3-6-11(9)15-8-16-13/h1-2,4,7-8H,3,5-6H2,(H,17,18)
InChIKeyVJFASXJHIOAEPA-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.81
Rot. Bonds3

About 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)benzoic acid

2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)benzoic acid (PubChem CID 62833147) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)benzoic acid
PubChem CID62833147
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1Sc1ncnc2c1CCC2
InChIInChI=1S/C14H12N2O2S/c17-14(18)10-4-1-2-7-12(10)19-13-9-5-3-6-11(9)15-8-16-13/h1-2,4,7-8H,3,5-6H2,(H,17,18)
InChIKeyVJFASXJHIOAEPA-UHFFFAOYSA-N
XLogP2.81
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid
CID 115382337
2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline
CID 55121366
6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carboxylic acid
CID 82414974
2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid
CID 102686148
N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-methylsulfanylbenzamide
CID 16953555
2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid
CID 79713427
4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 23008697
2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 11644442
4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-2-fluorobenzoic acid
CID 107793480
2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine;2-hydroxybenzoic acid
CID 6611504
2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid
CID 4792888
2-(6-chloropyrazin-2-yl)sulfanylbenzoic acid
CID 114335537

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)benzoic acid?
The IUPAC name of 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)benzoic acid (CID 62833147) is 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)benzoic acid is O=C(O)c1ccccc1Sc1ncnc2c1CCC2.
What is the InChIKey of 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)benzoic acid?
The InChIKey is VJFASXJHIOAEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c17-14(18)10-4-1-2-7-12(10)19-13-9-5-3-6-11(9)15-8-16-13/h1-2,4,7-8H,3,5-6H2,(H,17,18).
What are the key properties of 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)benzoic acid?
2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)benzoic acid has a molecular weight of 272.33 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)benzoic acid is sourced from PubChem (CID 62833147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).