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

C17H11N3O4S — CID 135891820

IUPAC3-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESN#Cc1c(-c2ccco2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
InChIInChI=1S/C17H11N3O4S/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)
InChIKeyFURQWAPWSOKFNL-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.89
Rot. Bonds5

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

3-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 135891820) has the molecular formula C17H11N3O4S and a molecular weight of 353.36 g/mol. Its IUPAC name is 3-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID135891820
Molecular FormulaC17H11N3O4S
Molecular Weight353.36 g/mol
Exact Mass353.05
IUPAC Name3-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESN#Cc1c(-c2ccco2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
InChIInChI=1S/C17H11N3O4S/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)
InChIKeyFURQWAPWSOKFNL-UHFFFAOYSA-N
XLogP2.89
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 135891820) is 3-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid is N#Cc1c(-c2ccco2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O.
What is the InChIKey of 3-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is FURQWAPWSOKFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4S/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-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
3-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 353.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 135891820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).