3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid

C18H10FN3O3S — CID 134497319

IUPAC3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid
SMILESN#Cc1c(-c2cccc(-c3cc(C(=O)O)ccc3F)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C18H10FN3O3S/c19-14-5-4-11(17(24)25)7-12(14)9-2-1-3-10(6-9)15-13(8-20)16(23)22-18(26)21-15/h1-7H,(H,24,25)(H2,21,22,23,26)
InChIKeyIUKGGTQEKPHSGE-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.48
Rot. Bonds3

About 3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid

3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid (PubChem CID 134497319) has the molecular formula C18H10FN3O3S and a molecular weight of 367.36 g/mol. Its IUPAC name is 3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid
PubChem CID134497319
Molecular FormulaC18H10FN3O3S
Molecular Weight367.36 g/mol
Exact Mass367.04
IUPAC Name3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid
SMILESN#Cc1c(-c2cccc(-c3cc(C(=O)O)ccc3F)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C18H10FN3O3S/c19-14-5-4-11(17(24)25)7-12(14)9-2-1-3-10(6-9)15-13(8-20)16(23)22-18(26)21-15/h1-7H,(H,24,25)(H2,21,22,23,26)
InChIKeyIUKGGTQEKPHSGE-UHFFFAOYSA-N
XLogP3.48
TPSA109.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid (CID 134497319) is 3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid is N#Cc1c(-c2cccc(-c3cc(C(=O)O)ccc3F)c2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid?
The InChIKey is IUKGGTQEKPHSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FN3O3S/c19-14-5-4-11(17(24)25)7-12(14)9-2-1-3-10(6-9)15-13(8-20)16(23)22-18(26)21-15/h1-7H,(H,24,25)(H2,21,22,23,26).
What are the key properties of 3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid?
3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid has a molecular weight of 367.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid is sourced from PubChem (CID 134497319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).