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

C27H21Cl2N7O3S2 — CID 23742676

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

2-[[2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 23742676) has the molecular formula C27H21Cl2N7O3S2 and a molecular weight of 626.55 g/mol. Its IUPAC name is 2-[[2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-[[2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
• PubChem CID: 23742676
• Molecular Formula: C27H21Cl2N7O3S2
• Molecular Weight: 626.55 g/mol
• Exact Mass: 625.05
• IUPAC Name: 2-[[2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
• SMILES: N#CC1=C(N)N(c2nnc(SCC(=O)Nc3ccccc3C(N)=O)s2)C2=C(C(=O)CCC2)C1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C27H21Cl2N7O3S2/c28-15-6-3-7-16(29)22(15)21-14(11-30)24(31)36(18-9-4-10-19(37)23(18)21)26-34-35-27(41-26)40-12-20(38)33-17-8-2-1-5-13(17)25(32)39/h1-3,5-8,21H,4,9-10,12,31H2,(H2,32,39)(H,33,38)
• InChIKey: MRVBWNHMGBHGSF-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 168.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.55
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide (CID 23742676) is 2-[[2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide.

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

The canonical SMILES for 2-[[2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide is N#CC1=C(N)N(c2nnc(SCC(=O)Nc3ccccc3C(N)=O)s2)C2=C(C(=O)CCC2)C1c1c(Cl)cccc1Cl.

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

The InChIKey is MRVBWNHMGBHGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N7O3S2/c28-15-6-3-7-16(29)22(15)21-14(11-30)24(31)36(18-9-4-10-19(37)23(18)21)26-34-35-27(41-26)40-12-20(38)33-17-8-2-1-5-13(17)25(32)39/h1-3,5-8,21H,4,9-10,12,31H2,(H2,32,39)(H,33,38).

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

2-[[2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 626.55 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 23742676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).