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

C28H24Cl2N6O4S2 — CID 23885930

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

2-[[5-[2-amino-3-cyano-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 23885930) has the molecular formula C28H24Cl2N6O4S2 and a molecular weight of 643.58 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 23885930
• Molecular Formula: C28H24Cl2N6O4S2
• Molecular Weight: 643.58 g/mol
• Exact Mass: 642.07
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(OC)c(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccc(Cl)cc4Cl)C4=C3CCCC4=O)s2)c1
• InChI: InChI=1S/C28H24Cl2N6O4S2/c1-39-15-7-9-22(40-2)19(11-15)33-23(38)13-41-28-35-34-27(42-28)36-20-4-3-5-21(37)25(20)24(17(12-31)26(36)32)16-8-6-14(29)10-18(16)30/h6-11,24H,3-5,13,32H2,1-2H3,(H,33,38)
• InChIKey: LZDVNBKVEBKFOS-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 143.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.58
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (CID 23885930) is 2-[[5-[2-amino-3-cyano-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccc(Cl)cc4Cl)C4=C3CCCC4=O)s2)c1.

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

The InChIKey is LZDVNBKVEBKFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N6O4S2/c1-39-15-7-9-22(40-2)19(11-15)33-23(38)13-41-28-35-34-27(42-28)36-20-4-3-5-21(37)25(20)24(17(12-31)26(36)32)16-8-6-14(29)10-18(16)30/h6-11,24H,3-5,13,32H2,1-2H3,(H,33,38).

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

2-[[5-[2-amino-3-cyano-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 643.58 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 23885930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).