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

C18H11N3O3S — CID 134433776

IUPAC4-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid
SMILESN#Cc1c(-c2cccc(-c3ccc(C(=O)O)cc3)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C18H11N3O3S/c19-9-14-15(20-18(25)21-16(14)22)13-3-1-2-12(8-13)10-4-6-11(7-5-10)17(23)24/h1-8H,(H,23,24)(H2,20,21,22,25)
InChIKeyHMKMTYVKXFMJKF-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.34
Rot. Bonds3

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

4-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid (PubChem CID 134433776) has the molecular formula C18H11N3O3S and a molecular weight of 349.37 g/mol. Its IUPAC name is 4-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid
PubChem CID134433776
Molecular FormulaC18H11N3O3S
Molecular Weight349.37 g/mol
Exact Mass349.05
IUPAC Name4-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid
SMILESN#Cc1c(-c2cccc(-c3ccc(C(=O)O)cc3)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C18H11N3O3S/c19-9-14-15(20-18(25)21-16(14)22)13-3-1-2-12(8-13)10-4-6-11(7-5-10)17(23)24/h1-8H,(H,23,24)(H2,20,21,22,25)
InChIKeyHMKMTYVKXFMJKF-UHFFFAOYSA-N
XLogP3.34
TPSA109.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.34
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 4-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid?
The IUPAC name of 4-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid (CID 134433776) is 4-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid is N#Cc1c(-c2cccc(-c3ccc(C(=O)O)cc3)c2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 4-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid?
The InChIKey is HMKMTYVKXFMJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O3S/c19-9-14-15(20-18(25)21-16(14)22)13-3-1-2-12(8-13)10-4-6-11(7-5-10)17(23)24/h1-8H,(H,23,24)(H2,20,21,22,25).
What are the key properties of 4-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid?
4-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid has a molecular weight of 349.37 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid is sourced from PubChem (CID 134433776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).