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

C16H9N3O3S2 — CID 134433775

IUPAC3-[5-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)thiophen-2-yl]benzoic acid
SMILESN#Cc1c(-c2ccc(-c3cccc(C(=O)O)c3)s2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C16H9N3O3S2/c17-7-10-13(18-16(23)19-14(10)20)12-5-4-11(24-12)8-2-1-3-9(6-8)15(21)22/h1-6H,(H,21,22)(H2,18,19,20,23)
InChIKeyJHYKEBWYFCKEGJ-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.40
Rot. Bonds3

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

3-[5-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)thiophen-2-yl]benzoic acid (PubChem CID 134433775) has the molecular formula C16H9N3O3S2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-[5-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)thiophen-2-yl]benzoic acid
PubChem CID134433775
Molecular FormulaC16H9N3O3S2
Molecular Weight355.40 g/mol
Exact Mass355.01
IUPAC Name3-[5-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)thiophen-2-yl]benzoic acid
SMILESN#Cc1c(-c2ccc(-c3cccc(C(=O)O)c3)s2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C16H9N3O3S2/c17-7-10-13(18-16(23)19-14(10)20)12-5-4-11(24-12)8-2-1-3-9(6-8)15(21)22/h1-6H,(H,21,22)(H2,18,19,20,23)
InChIKeyJHYKEBWYFCKEGJ-UHFFFAOYSA-N
XLogP3.40
TPSA109.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[5-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)thiophen-2-yl]benzoic acid?
The IUPAC name of 3-[5-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)thiophen-2-yl]benzoic acid (CID 134433775) is 3-[5-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)thiophen-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)thiophen-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)thiophen-2-yl]benzoic acid is N#Cc1c(-c2ccc(-c3cccc(C(=O)O)c3)s2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 3-[5-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)thiophen-2-yl]benzoic acid?
The InChIKey is JHYKEBWYFCKEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O3S2/c17-7-10-13(18-16(23)19-14(10)20)12-5-4-11(24-12)8-2-1-3-9(6-8)15(21)22/h1-6H,(H,21,22)(H2,18,19,20,23).
What are the key properties of 3-[5-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)thiophen-2-yl]benzoic acid?
3-[5-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)thiophen-2-yl]benzoic acid has a molecular weight of 355.40 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)thiophen-2-yl]benzoic acid is sourced from PubChem (CID 134433775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).