2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide

C28H25ClN6O3S2 — CID 23997594

About 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide

2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 23997594) has the molecular formula C28H25ClN6O3S2 and a molecular weight of 593.13 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
• PubChem CID: 23997594
• Molecular Formula: C28H25ClN6O3S2
• Molecular Weight: 593.13 g/mol
• Exact Mass: 592.11
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CSc1nnc(N2C(N)=C(C#N)C(c3ccc(C)cc3)C3=C2CCCC3=O)s1
• InChI: InChI=1S/C28H25ClN6O3S2/c1-15-6-8-16(9-7-15)24-18(13-30)26(31)35(20-4-3-5-21(36)25(20)24)27-33-34-28(40-27)39-14-23(37)32-19-12-17(29)10-11-22(19)38-2/h6-12,24H,3-5,14,31H2,1-2H3,(H,32,37)
• InChIKey: LJDLEARWCNVFIB-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 134.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.13
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (CID 23997594) is 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nnc(N2C(N)=C(C#N)C(c3ccc(C)cc3)C3=C2CCCC3=O)s1.

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

The InChIKey is LJDLEARWCNVFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O3S2/c1-15-6-8-16(9-7-15)24-18(13-30)26(31)35(20-4-3-5-21(36)25(20)24)27-33-34-28(40-27)39-14-23(37)32-19-12-17(29)10-11-22(19)38-2/h6-12,24H,3-5,14,31H2,1-2H3,(H,32,37).

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

2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 593.13 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 23997594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).