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

C19H16ClN3O2S2 — CID 126141786

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

N-(5-chloro-2-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 126141786) has the molecular formula C19H16ClN3O2S2 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• PubChem CID: 126141786
• Molecular Formula: C19H16ClN3O2S2
• Molecular Weight: 417.94 g/mol
• Exact Mass: 417.04
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)CSC1=C(C#N)[C@@H](c2cccs2)CC(=O)N1
• InChI: InChI=1S/C19H16ClN3O2S2/c1-11-4-5-12(20)7-15(11)22-18(25)10-27-19-14(9-21)13(8-17(24)23-19)16-3-2-6-26-16/h2-7,13H,8,10H2,1H3,(H,22,25)(H,23,24)/t13-/m0/s1
• InChIKey: RLVGROXENLHXQJ-ZDUSSCGKSA-N
• XLogP: 4.42
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.94
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 126141786) is N-(5-chloro-2-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is Cc1ccc(Cl)cc1NC(=O)CSC1=C(C#N)[C@@H](c2cccs2)CC(=O)N1.

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

The InChIKey is RLVGROXENLHXQJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16ClN3O2S2/c1-11-4-5-12(20)7-15(11)22-18(25)10-27-19-14(9-21)13(8-17(24)23-19)16-3-2-6-26-16/h2-7,13H,8,10H2,1H3,(H,22,25)(H,23,24)/t13-/m0/s1.

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

N-(5-chloro-2-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 417.94 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 126141786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).