N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]acetamide

C29H24ClN5O3S2 — CID 2243168

About N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]acetamide

N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]acetamide (PubChem CID 2243168) has the molecular formula C29H24ClN5O3S2 and a molecular weight of 590.13 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]acetamide
• PubChem CID: 2243168
• Molecular Formula: C29H24ClN5O3S2
• Molecular Weight: 590.13 g/mol
• Exact Mass: 589.10
• IUPAC Name: N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2c(C#N)c(SCC(=O)Nc3nsc(-c4ccc(Cl)cc4)n3)nc3c2C(=O)CC(C)(C)C3)cc1
• InChI: InChI=1S/C29H24ClN5O3S2/c1-29(2)12-21-25(22(36)13-29)24(16-6-10-19(38-3)11-7-16)20(14-31)27(32-21)39-15-23(37)33-28-34-26(40-35-28)17-4-8-18(30)9-5-17/h4-11H,12-13,15H2,1-3H3,(H,33,35,37)
• InChIKey: KQXMBZUOVYULIH-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.13
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]acetamide (CID 2243168) is N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]acetamide is COc1ccc(-c2c(C#N)c(SCC(=O)Nc3nsc(-c4ccc(Cl)cc4)n3)nc3c2C(=O)CC(C)(C)C3)cc1.

What is the InChIKey of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]acetamide?

The InChIKey is KQXMBZUOVYULIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O3S2/c1-29(2)12-21-25(22(36)13-29)24(16-6-10-19(38-3)11-7-16)20(14-31)27(32-21)39-15-23(37)33-28-34-26(40-35-28)17-4-8-18(30)9-5-17/h4-11H,12-13,15H2,1-3H3,(H,33,35,37).

What are the key properties of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]acetamide?

N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]acetamide has a molecular weight of 590.13 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2243168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).