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

C21H16Cl2N4O2S — CID 135938007

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

(2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 135938007) has the molecular formula C21H16Cl2N4O2S and a molecular weight of 459.36 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
• PubChem CID: 135938007
• Molecular Formula: C21H16Cl2N4O2S
• Molecular Weight: 459.36 g/mol
• Exact Mass: 458.04
• IUPAC Name: (2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1
• InChI: InChI=1S/C21H16Cl2N4O2S/c1-11-3-6-15(23)9-17(11)25-19(28)12(2)30-21-26-18(16(10-24)20(29)27-21)13-4-7-14(22)8-5-13/h3-9,12H,1-2H3,(H,25,28)(H,26,27,29)/t12-/m0/s1
• InChIKey: ATLDHJZBWWNWOD-LBPRGKRZSA-N
• XLogP: 5.04
• TPSA: 98.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.36
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide?

The IUPAC name of (2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide (CID 135938007) is (2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide?

The canonical SMILES for (2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide is Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1.

What is the InChIKey of (2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide?

The InChIKey is ATLDHJZBWWNWOD-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2S/c1-11-3-6-15(23)9-17(11)25-19(28)12(2)30-21-26-18(16(10-24)20(29)27-21)13-4-7-14(22)8-5-13/h3-9,12H,1-2H3,(H,25,28)(H,26,27,29)/t12-/m0/s1.

What are the key properties of (2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide?

(2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 459.36 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 135938007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).