3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid

C14H12N2O3S — CID 114574032

IUPAC3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid
SMILESO=C(O)c1cccc(Sc2cc(=O)[nH]c(C3CC3)n2)c1
InChIInChI=1S/C14H12N2O3S/c17-11-7-12(16-13(15-11)8-4-5-8)20-10-3-1-2-9(6-10)14(18)19/h1-3,6-8H,4-5H2,(H,18,19)(H,15,16,17)
InChIKeyWFTUQSKXHUDLQA-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.50
Rot. Bonds4

About 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid

3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid (PubChem CID 114574032) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid
PubChem CID114574032
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid
SMILESO=C(O)c1cccc(Sc2cc(=O)[nH]c(C3CC3)n2)c1
InChIInChI=1S/C14H12N2O3S/c17-11-7-12(16-13(15-11)8-4-5-8)20-10-3-1-2-9(6-10)14(18)19/h1-3,6-8H,4-5H2,(H,18,19)(H,15,16,17)
InChIKeyWFTUQSKXHUDLQA-UHFFFAOYSA-N
XLogP2.50
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid?
The IUPAC name of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid (CID 114574032) is 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid?
The canonical SMILES for 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid is O=C(O)c1cccc(Sc2cc(=O)[nH]c(C3CC3)n2)c1.
What is the InChIKey of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid?
The InChIKey is WFTUQSKXHUDLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c17-11-7-12(16-13(15-11)8-4-5-8)20-10-3-1-2-9(6-10)14(18)19/h1-3,6-8H,4-5H2,(H,18,19)(H,15,16,17).
What are the key properties of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid?
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid has a molecular weight of 288.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 114574032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).