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

C17H11N3O3S2 — CID 137142908

IUPAC3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#Cc1c(-c2cccs2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
InChIInChI=1S/C17H11N3O3S2/c18-8-12-14(13-5-2-6-24-13)19-17(20-15(12)21)25-9-10-3-1-4-11(7-10)16(22)23/h1-7H,9H2,(H,22,23)(H,19,20,21)
InChIKeyZQPMIKRRDOTCOC-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.36
Rot. Bonds5

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

3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 137142908) has the molecular formula C17H11N3O3S2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID137142908
Molecular FormulaC17H11N3O3S2
Molecular Weight369.43 g/mol
Exact Mass369.02
IUPAC Name3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#Cc1c(-c2cccs2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
InChIInChI=1S/C17H11N3O3S2/c18-8-12-14(13-5-2-6-24-13)19-17(20-15(12)21)25-9-10-3-1-4-11(7-10)16(22)23/h1-7H,9H2,(H,22,23)(H,19,20,21)
InChIKeyZQPMIKRRDOTCOC-UHFFFAOYSA-N
XLogP3.36
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

3-[[[5-Cyano-1,6-dihydro-6-oxo-4-(2-thienyl)-2-pyrimidinyl]thio]methyl]benzeneacetic acid
CID 137142885
3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]-N-hydroxybenzamide
CID 137646711
3-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic Acid
CID 135781005
3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923074
3-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142914
3-[(5-cyano-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142911
4-{[(5-Cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]methyl}benzoic acid
CID 135734203
3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923075
3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142881
3-[(5-cyano-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142910
3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 118912954
3-[5-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)thiophen-2-yl]benzoic acid
CID 134433775

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 137142908) is 3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is N#Cc1c(-c2cccs2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O.
What is the InChIKey of 3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is ZQPMIKRRDOTCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O3S2/c18-8-12-14(13-5-2-6-24-13)19-17(20-15(12)21)25-9-10-3-1-4-11(7-10)16(22)23/h1-7H,9H2,(H,22,23)(H,19,20,21).
What are the key properties of 3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 369.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 137142908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).