6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-N-methylsulfanyl-3,4-dihydropyrano[2,3-b]pyridin-4-amine

C23H21Cl3N2OS — CID 143730457

About 6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-N-methylsulfanyl-3,4-dihydropyrano[2,3-b]pyridin-4-amine

6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-N-methylsulfanyl-3,4-dihydropyrano[2,3-b]pyridin-4-amine (PubChem CID 143730457) has the molecular formula C23H21Cl3N2OS and a molecular weight of 479.86 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-N-methylsulfanyl-3,4-dihydropyrano[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-N-methylsulfanyl-3,4-dihydropyrano[2,3-b]pyridin-4-amine
• PubChem CID: 143730457
• Molecular Formula: C23H21Cl3N2OS
• Molecular Weight: 479.86 g/mol
• Exact Mass: 478.04
• IUPAC Name: 6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-N-methylsulfanyl-3,4-dihydropyrano[2,3-b]pyridin-4-amine
• SMILES: CSNC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
• InChI: InChI=1S/C23H21Cl3N2OS/c1-23(2)12-20(28-30-3)18-11-17(13-4-6-14(24)7-5-13)21(27-22(18)29-23)16-9-8-15(25)10-19(16)26/h4-11,20,28H,12H2,1-3H3
• InChIKey: NRJKKPCBSRUNGU-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 34.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.86
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-N-methylsulfanyl-3,4-dihydropyrano[2,3-b]pyridin-4-amine?

The IUPAC name of 6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-N-methylsulfanyl-3,4-dihydropyrano[2,3-b]pyridin-4-amine (CID 143730457) is 6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-N-methylsulfanyl-3,4-dihydropyrano[2,3-b]pyridin-4-amine.

What is the SMILES notation for 6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-N-methylsulfanyl-3,4-dihydropyrano[2,3-b]pyridin-4-amine?

The canonical SMILES for 6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-N-methylsulfanyl-3,4-dihydropyrano[2,3-b]pyridin-4-amine is CSNC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21.

What is the InChIKey of 6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-N-methylsulfanyl-3,4-dihydropyrano[2,3-b]pyridin-4-amine?

The InChIKey is NRJKKPCBSRUNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N2OS/c1-23(2)12-20(28-30-3)18-11-17(13-4-6-14(24)7-5-13)21(27-22(18)29-23)16-9-8-15(25)10-19(16)26/h4-11,20,28H,12H2,1-3H3.

What are the key properties of 6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-N-methylsulfanyl-3,4-dihydropyrano[2,3-b]pyridin-4-amine?

6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-N-methylsulfanyl-3,4-dihydropyrano[2,3-b]pyridin-4-amine has a molecular weight of 479.86 g/mol, XLogP of 7.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-N-methylsulfanyl-3,4-dihydropyrano[2,3-b]pyridin-4-amine is sourced from PubChem (CID 143730457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).