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

C28H26N6O4S2 — CID 23885783

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

2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 23885783) has the molecular formula C28H26N6O4S2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 23885783
• Molecular Formula: C28H26N6O4S2
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.15
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
• SMILES: COc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccccc4)s3)C3=C2C(=O)CCC3)c(OC)c1
• InChI: InChI=1S/C28H26N6O4S2/c1-37-17-11-12-18(22(13-17)38-2)24-19(14-29)26(30)34(20-9-6-10-21(35)25(20)24)27-32-33-28(40-27)39-15-23(36)31-16-7-4-3-5-8-16/h3-5,7-8,11-13,24H,6,9-10,15,30H2,1-2H3,(H,31,36)
• InChIKey: TXMPYIGUEUIQJZ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 143.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	4.59
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-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide (CID 23885783) is 2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide is COc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccccc4)s3)C3=C2C(=O)CCC3)c(OC)c1.

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

The InChIKey is TXMPYIGUEUIQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4S2/c1-37-17-11-12-18(22(13-17)38-2)24-19(14-29)26(30)34(20-9-6-10-21(35)25(20)24)27-32-33-28(40-27)39-15-23(36)31-16-7-4-3-5-8-16/h3-5,7-8,11-13,24H,6,9-10,15,30H2,1-2H3,(H,31,36).

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

2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 574.69 g/mol, XLogP of 4.59, 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-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 23885783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).