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

C28H24ClN3O3S — CID 1314686

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

N-(3-chloro-4-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 1314686) has the molecular formula C28H24ClN3O3S and a molecular weight of 518.04 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• PubChem CID: 1314686
• Molecular Formula: C28H24ClN3O3S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.12
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccc(OCc4ccccc4)cc3)CC(=O)N2)cc1Cl
• InChI: InChI=1S/C28H24ClN3O3S/c1-18-7-10-21(13-25(18)29)31-27(34)17-36-28-24(15-30)23(14-26(33)32-28)20-8-11-22(12-9-20)35-16-19-5-3-2-4-6-19/h2-13,23H,14,16-17H2,1H3,(H,31,34)(H,32,33)/t23-/m1/s1
• InChIKey: VTLQMRYSEKDUFW-HSZRJFAPSA-N
• XLogP: 5.94
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 1314686) is N-(3-chloro-4-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccc(OCc4ccccc4)cc3)CC(=O)N2)cc1Cl.

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

The InChIKey is VTLQMRYSEKDUFW-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H24ClN3O3S/c1-18-7-10-21(13-25(18)29)31-27(34)17-36-28-24(15-30)23(14-26(33)32-28)20-8-11-22(12-9-20)35-16-19-5-3-2-4-6-19/h2-13,23H,14,16-17H2,1H3,(H,31,34)(H,32,33)/t23-/m1/s1.

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

N-(3-chloro-4-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 518.04 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 1314686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).