2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide

C24H28ClN3O2S — CID 23830495

About 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide

2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide (PubChem CID 23830495) has the molecular formula C24H28ClN3O2S and a molecular weight of 458.03 g/mol. Its IUPAC name is 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
• PubChem CID: 23830495
• Molecular Formula: C24H28ClN3O2S
• Molecular Weight: 458.03 g/mol
• Exact Mass: 457.16
• IUPAC Name: 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
• SMILES: COc1ccc(NC(=O)C(C)Sc2nc3c(cc2C#N)CC(C(C)(C)C)CC3)cc1Cl
• InChI: InChI=1S/C24H28ClN3O2S/c1-14(22(29)27-18-7-9-21(30-5)19(25)12-18)31-23-16(13-26)10-15-11-17(24(2,3)4)6-8-20(15)28-23/h7,9-10,12,14,17H,6,8,11H2,1-5H3,(H,27,29)
• InChIKey: FUGXRKZYBQTUFG-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.03
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide?

The IUPAC name of 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide (CID 23830495) is 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide.

What is the SMILES notation for 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide?

The canonical SMILES for 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide is COc1ccc(NC(=O)C(C)Sc2nc3c(cc2C#N)CC(C(C)(C)C)CC3)cc1Cl.

What is the InChIKey of 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide?

The InChIKey is FUGXRKZYBQTUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2S/c1-14(22(29)27-18-7-9-21(30-5)19(25)12-18)31-23-16(13-26)10-15-11-17(24(2,3)4)6-8-20(15)28-23/h7,9-10,12,14,17H,6,8,11H2,1-5H3,(H,27,29).

What are the key properties of 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide?

2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide has a molecular weight of 458.03 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide is sourced from PubChem (CID 23830495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).