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

C18H20N4O2S — CID 135552742

IUPAC(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)Sc2nc(CC)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C18H20N4O2S/c1-4-12-6-8-13(9-7-12)20-16(23)11(3)25-18-21-15(5-2)14(10-19)17(24)22-18/h6-9,11H,4-5H2,1-3H3,(H,20,23)(H,21,22,24)/t11-/m0/s1
InChIKeyNPSRKMQCWFXLNC-NSHDSACASA-N
MW356.45 g/mol
LogP2.89
Rot. Bonds6

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

(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide (PubChem CID 135552742) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
PubChem CID135552742
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)Sc2nc(CC)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C18H20N4O2S/c1-4-12-6-8-13(9-7-12)20-16(23)11(3)25-18-21-15(5-2)14(10-19)17(24)22-18/h6-9,11H,4-5H2,1-3H3,(H,20,23)(H,21,22,24)/t11-/m0/s1
InChIKeyNPSRKMQCWFXLNC-NSHDSACASA-N
XLogP2.89
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 135972505
(2R)-N-(3-chloro-4-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552770
(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 135552745
(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 135552747
(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552766
benzyl (2R)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552815
benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552814
(2R)-N-(4-ethylphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552583
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135996156
(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7250744
(2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 135552519
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135667079

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide?
The IUPAC name of (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide (CID 135552742) is (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide is CCc1ccc(NC(=O)[C@H](C)Sc2nc(CC)c(C#N)c(=O)[nH]2)cc1.
What is the InChIKey of (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide?
The InChIKey is NPSRKMQCWFXLNC-NSHDSACASA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-4-12-6-8-13(9-7-12)20-16(23)11(3)25-18-21-15(5-2)14(10-19)17(24)22-18/h6-9,11H,4-5H2,1-3H3,(H,20,23)(H,21,22,24)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide?
(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide has a molecular weight of 356.45 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide is sourced from PubChem (CID 135552742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).