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

C22H20BrN3O4S — CID 1314700

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

N-benzyl-2-[[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 1314700) has the molecular formula C22H20BrN3O4S and a molecular weight of 502.39 g/mol. Its IUPAC name is N-benzyl-2-[[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• PubChem CID: 1314700
• Molecular Formula: C22H20BrN3O4S
• Molecular Weight: 502.39 g/mol
• Exact Mass: 501.04
• IUPAC Name: N-benzyl-2-[[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• SMILES: COc1cc([C@H]2CC(=O)NC(SCC(=O)NCc3ccccc3)=C2C#N)cc(Br)c1O
• InChI: InChI=1S/C22H20BrN3O4S/c1-30-18-8-14(7-17(23)21(18)29)15-9-19(27)26-22(16(15)10-24)31-12-20(28)25-11-13-5-3-2-4-6-13/h2-8,15,29H,9,11-12H2,1H3,(H,25,28)(H,26,27)/t15-/m1/s1
• InChIKey: XFQIRWPYUTYMTL-OAHLLOKOSA-N
• XLogP: 3.55
• TPSA: 111.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.39
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 1314700) is N-benzyl-2-[[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-benzyl-2-[[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is COc1cc([C@H]2CC(=O)NC(SCC(=O)NCc3ccccc3)=C2C#N)cc(Br)c1O.

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

The InChIKey is XFQIRWPYUTYMTL-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20BrN3O4S/c1-30-18-8-14(7-17(23)21(18)29)15-9-19(27)26-22(16(15)10-24)31-12-20(28)25-11-13-5-3-2-4-6-13/h2-8,15,29H,9,11-12H2,1H3,(H,25,28)(H,26,27)/t15-/m1/s1.

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

N-benzyl-2-[[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 502.39 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 1314700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).