(4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

C22H20N2O4S — CID 51426196

About (4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

(4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 51426196) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is (4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
• PubChem CID: 51426196
• Molecular Formula: C22H20N2O4S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.11
• IUPAC Name: (4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
• SMILES: COc1ccc(C(=O)CSC2=C(C#N)[C@H](c3ccc(OC)cc3)CC(=O)N2)cc1
• InChI: InChI=1S/C22H20N2O4S/c1-27-16-7-3-14(4-8-16)18-11-21(26)24-22(19(18)12-23)29-13-20(25)15-5-9-17(28-2)10-6-15/h3-10,18H,11,13H2,1-2H3,(H,24,26)/t18-/m0/s1
• InChIKey: DQONBHUMTKVYKI-SFHVURJKSA-N
• XLogP: 3.66
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?

The IUPAC name of (4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 51426196) is (4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

What is the SMILES notation for (4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?

The canonical SMILES for (4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is COc1ccc(C(=O)CSC2=C(C#N)[C@H](c3ccc(OC)cc3)CC(=O)N2)cc1.

What is the InChIKey of (4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?

The InChIKey is DQONBHUMTKVYKI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-27-16-7-3-14(4-8-16)18-11-21(26)24-22(19(18)12-23)29-13-20(25)15-5-9-17(28-2)10-6-15/h3-10,18H,11,13H2,1-2H3,(H,24,26)/t18-/m0/s1.

What are the key properties of (4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?

(4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 408.48 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 51426196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).