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

C21H20BrN3O3S — CID 126138390

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

N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4S)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 126138390) has the molecular formula C21H20BrN3O3S and a molecular weight of 474.38 g/mol. Its IUPAC name is N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4S)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4S)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• PubChem CID: 126138390
• Molecular Formula: C21H20BrN3O3S
• Molecular Weight: 474.38 g/mol
• Exact Mass: 473.04
• IUPAC Name: N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4S)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• SMILES: CCc1cc(Br)cc(C)c1NC(=O)CSC1=C(C#N)[C@@H](c2ccco2)CC(=O)N1
• InChI: InChI=1S/C21H20BrN3O3S/c1-3-13-8-14(22)7-12(2)20(13)24-19(27)11-29-21-16(10-23)15(9-18(26)25-21)17-5-4-6-28-17/h4-8,15H,3,9,11H2,1-2H3,(H,24,27)(H,25,26)/t15-/m0/s1
• InChIKey: OOEYUWHXTDMXFQ-HNNXBMFYSA-N
• XLogP: 4.62
• TPSA: 95.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.38
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4S)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 126138390) is N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4S)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4S)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is CCc1cc(Br)cc(C)c1NC(=O)CSC1=C(C#N)[C@@H](c2ccco2)CC(=O)N1.

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

The InChIKey is OOEYUWHXTDMXFQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20BrN3O3S/c1-3-13-8-14(22)7-12(2)20(13)24-19(27)11-29-21-16(10-23)15(9-18(26)25-21)17-5-4-6-28-17/h4-8,15H,3,9,11H2,1-2H3,(H,24,27)(H,25,26)/t15-/m0/s1.

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

N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4S)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 474.38 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4S)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 126138390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).