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

C23H21N3O4S — CID 1387690

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

2-[[(4S)-4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 1387690) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[[(4S)-4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(4S)-4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 1387690
• Molecular Formula: C23H21N3O4S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.13
• IUPAC Name: 2-[[(4S)-4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccc4c(c3)OCO4)CC(=O)N2)cc1C
• InChI: InChI=1S/C23H21N3O4S/c1-13-3-5-16(7-14(13)2)25-22(28)11-31-23-18(10-24)17(9-21(27)26-23)15-4-6-19-20(8-15)30-12-29-19/h3-8,17H,9,11-12H2,1-2H3,(H,25,28)(H,26,27)/t17-/m0/s1
• InChIKey: DCSBQDUOBRAFDR-KRWDZBQOSA-N
• XLogP: 3.74
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(4S)-4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (CID 1387690) is 2-[[(4S)-4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[[(4S)-4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccc4c(c3)OCO4)CC(=O)N2)cc1C.

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

The InChIKey is DCSBQDUOBRAFDR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-13-3-5-16(7-14(13)2)25-22(28)11-31-23-18(10-24)17(9-21(27)26-23)15-4-6-19-20(8-15)30-12-29-19/h3-8,17H,9,11-12H2,1-2H3,(H,25,28)(H,26,27)/t17-/m0/s1.

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

2-[[(4S)-4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 1387690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).