(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide

C17H17ClN4O2S — CID 135552766

IUPAC(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCCc1nc(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c(=O)c1C#N
InChIInChI=1S/C17H17ClN4O2S/c1-4-13-11(8-19)16(24)22-17(21-13)25-10(3)15(23)20-14-7-5-6-12(18)9(14)2/h5-7,10H,4H2,1-3H3,(H,20,23)(H,21,22,24)/t10-/m1/s1
InChIKeyOAGSVPOHBPNWEA-SNVBAGLBSA-N
MW376.87 g/mol
LogP3.29
Rot. Bonds5

About (2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide

(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 135552766) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is (2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID135552766
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCCc1nc(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c(=O)c1C#N
InChIInChI=1S/C17H17ClN4O2S/c1-4-13-11(8-19)16(24)22-17(21-13)25-10(3)15(23)20-14-7-5-6-12(18)9(14)2/h5-7,10H,4H2,1-3H3,(H,20,23)(H,21,22,24)/t10-/m1/s1
InChIKeyOAGSVPOHBPNWEA-SNVBAGLBSA-N
XLogP3.29
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

(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
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135996156
2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 135972505
(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 135552742
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
N-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687702
(2S)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
CID 135938003
(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 136783780
(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 136902259

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide (CID 135552766) is (2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide is CCc1nc(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c(=O)c1C#N.
What is the InChIKey of (2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is OAGSVPOHBPNWEA-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c1-4-13-11(8-19)16(24)22-17(21-13)25-10(3)15(23)20-14-7-5-6-12(18)9(14)2/h5-7,10H,4H2,1-3H3,(H,20,23)(H,21,22,24)/t10-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 376.87 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135552766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).