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

C27H24ClN7O4S2 — CID 23771792

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

2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide (PubChem CID 23771792) has the molecular formula C27H24ClN7O4S2 and a molecular weight of 610.12 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
• PubChem CID: 23771792
• Molecular Formula: C27H24ClN7O4S2
• Molecular Weight: 610.12 g/mol
• Exact Mass: 609.10
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
• SMILES: COc1ccc(OC)c(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccc(Cl)cn4)s3)C3=C2C(=O)CCC3)c1
• InChI: InChI=1S/C27H24ClN7O4S2/c1-38-15-7-8-20(39-2)16(10-15)23-17(11-29)25(30)35(18-4-3-5-19(36)24(18)23)26-33-34-27(41-26)40-13-22(37)32-21-9-6-14(28)12-31-21/h6-10,12,23H,3-5,13,30H2,1-2H3,(H,31,32,37)
• InChIKey: ZFJMOPIXLIHGHW-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 156.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.12
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide (CID 23771792) is 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide is COc1ccc(OC)c(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccc(Cl)cn4)s3)C3=C2C(=O)CCC3)c1.

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

The InChIKey is ZFJMOPIXLIHGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O4S2/c1-38-15-7-8-20(39-2)16(10-15)23-17(11-29)25(30)35(18-4-3-5-19(36)24(18)23)26-33-34-27(41-26)40-13-22(37)32-21-9-6-14(28)12-31-21/h6-10,12,23H,3-5,13,30H2,1-2H3,(H,31,32,37).

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

2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide has a molecular weight of 610.12 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide is sourced from PubChem (CID 23771792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).