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

C22H24ClN3O3S — CID 23917268

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

N-(5-chloro-2,4-dimethoxyphenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide (PubChem CID 23917268) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(5-chloro-2,4-dimethoxyphenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
• PubChem CID: 23917268
• Molecular Formula: C22H24ClN3O3S
• Molecular Weight: 445.97 g/mol
• Exact Mass: 445.12
• IUPAC Name: N-(5-chloro-2,4-dimethoxyphenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
• SMILES: COc1cc(OC)c(NC(=O)CCSc2nc3c(cc2C#N)CC(C)CC3)cc1Cl
• InChI: InChI=1S/C22H24ClN3O3S/c1-13-4-5-17-14(8-13)9-15(12-24)22(26-17)30-7-6-21(27)25-18-10-16(23)19(28-2)11-20(18)29-3/h9-11,13H,4-8H2,1-3H3,(H,25,27)
• InChIKey: SXDUQIHWSHVQLD-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.97
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide (CID 23917268) is N-(5-chloro-2,4-dimethoxyphenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide is COc1cc(OC)c(NC(=O)CCSc2nc3c(cc2C#N)CC(C)CC3)cc1Cl.

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

The InChIKey is SXDUQIHWSHVQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-13-4-5-17-14(8-13)9-15(12-24)22(26-17)30-7-6-21(27)25-18-10-16(23)19(28-2)11-20(18)29-3/h9-11,13H,4-8H2,1-3H3,(H,25,27).

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

N-(5-chloro-2,4-dimethoxyphenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide has a molecular weight of 445.97 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2,4-dimethoxyphenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 23917268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).