2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide

C20H18N4O3S — CID 135519698

IUPAC2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)C(C)Sc2nc(-c3ccco3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C20H18N4O3S/c1-3-13-6-8-14(9-7-13)22-18(25)12(2)28-20-23-17(16-5-4-10-27-16)15(11-21)19(26)24-20/h4-10,12H,3H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyQPWDUSNWISFMRN-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.58
Rot. Bonds6

About 2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide

2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide (PubChem CID 135519698) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
PubChem CID135519698
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)C(C)Sc2nc(-c3ccco3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C20H18N4O3S/c1-3-13-6-8-14(9-7-13)22-18(25)12(2)28-20-23-17(16-5-4-10-27-16)15(11-21)19(26)24-20/h4-10,12H,3H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyQPWDUSNWISFMRN-UHFFFAOYSA-N
XLogP3.58
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.58
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 2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide?
The IUPAC name of 2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide (CID 135519698) is 2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide.
What is the SMILES notation for 2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide?
The canonical SMILES for 2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide is CCc1ccc(NC(=O)C(C)Sc2nc(-c3ccco3)c(C#N)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide?
The InChIKey is QPWDUSNWISFMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-3-13-6-8-14(9-7-13)22-18(25)12(2)28-20-23-17(16-5-4-10-27-16)15(11-21)19(26)24-20/h4-10,12H,3H2,1-2H3,(H,22,25)(H,23,24,26).
What are the key properties of 2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide?
2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide has a molecular weight of 394.46 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide is sourced from PubChem (CID 135519698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).