N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C21H17BrClN3O2S — CID 126321663

About N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 126321663) has the molecular formula C21H17BrClN3O2S and a molecular weight of 490.81 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• PubChem CID: 126321663
• Molecular Formula: C21H17BrClN3O2S
• Molecular Weight: 490.81 g/mol
• Exact Mass: 488.99
• IUPAC Name: N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• SMILES: Cc1cc(Br)ccc1NC(=O)CSC1=C(C#N)[C@@H](c2ccc(Cl)cc2)CC(=O)N1
• InChI: InChI=1S/C21H17BrClN3O2S/c1-12-8-14(22)4-7-18(12)25-20(28)11-29-21-17(10-24)16(9-19(27)26-21)13-2-5-15(23)6-3-13/h2-8,16H,9,11H2,1H3,(H,25,28)(H,26,27)/t16-/m1/s1
• InChIKey: VWDXGDLBRQYQEJ-MRXNPFEDSA-N
• XLogP: 5.12
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.81
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 126321663) is N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is Cc1cc(Br)ccc1NC(=O)CSC1=C(C#N)[C@@H](c2ccc(Cl)cc2)CC(=O)N1.

What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?

The InChIKey is VWDXGDLBRQYQEJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H17BrClN3O2S/c1-12-8-14(22)4-7-18(12)25-20(28)11-29-21-17(10-24)16(9-19(27)26-21)13-2-5-15(23)6-3-13/h2-8,16H,9,11H2,1H3,(H,25,28)(H,26,27)/t16-/m1/s1.

What are the key properties of N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?

N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 490.81 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 126321663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).