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

C27H24ClN7O2S2 — CID 23913887

About 2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-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-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide (PubChem CID 23913887) has the molecular formula C27H24ClN7O2S2 and a molecular weight of 578.12 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-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-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
• PubChem CID: 23913887
• Molecular Formula: C27H24ClN7O2S2
• Molecular Weight: 578.12 g/mol
• Exact Mass: 577.11
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
• SMILES: CCc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccc(Cl)cn4)s3)C3=C2C(=O)CCC3)cc1
• InChI: InChI=1S/C27H24ClN7O2S2/c1-2-15-6-8-16(9-7-15)23-18(12-29)25(30)35(19-4-3-5-20(36)24(19)23)26-33-34-27(39-26)38-14-22(37)32-21-11-10-17(28)13-31-21/h6-11,13,23H,2-5,14,30H2,1H3,(H,31,32,37)
• InChIKey: NPCRYMJEGMSRKH-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 137.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.12
LogP ≤ 5	5.18
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-ethylphenyl)-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-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide (CID 23913887) is 2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-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-(4-ethylphenyl)-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-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide is CCc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccc(Cl)cn4)s3)C3=C2C(=O)CCC3)cc1.

What is the InChIKey of 2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-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 NPCRYMJEGMSRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O2S2/c1-2-15-6-8-16(9-7-15)23-18(12-29)25(30)35(19-4-3-5-20(36)24(19)23)26-33-34-27(39-26)38-14-22(37)32-21-11-10-17(28)13-31-21/h6-11,13,23H,2-5,14,30H2,1H3,(H,31,32,37).

What are the key properties of 2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-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-(4-ethylphenyl)-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 578.12 g/mol, XLogP of 5.18, 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-ethylphenyl)-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 23913887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).