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

C28H23BrN6O2S2 — CID 23801025

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

2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromophenyl)acetamide (PubChem CID 23801025) has the molecular formula C28H23BrN6O2S2 and a molecular weight of 619.57 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromophenyl)acetamide
• PubChem CID: 23801025
• Molecular Formula: C28H23BrN6O2S2
• Molecular Weight: 619.57 g/mol
• Exact Mass: 618.05
• IUPAC Name: 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromophenyl)acetamide
• SMILES: N#CC1=C(N)N(c2nnc(SCC(=O)Nc3ccccc3Br)s2)C2=C(C(=O)CCC2)C1/C=C/c1ccccc1
• InChI: InChI=1S/C28H23BrN6O2S2/c29-20-9-4-5-10-21(20)32-24(37)16-38-28-34-33-27(39-28)35-22-11-6-12-23(36)25(22)18(19(15-30)26(35)31)14-13-17-7-2-1-3-8-17/h1-5,7-10,13-14,18H,6,11-12,16,31H2,(H,32,37)/b14-13+
• InChIKey: AIOOBQPSRFVCJD-BUHFOSPRSA-N
• XLogP: 5.88
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.57
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromophenyl)acetamide (CID 23801025) is 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromophenyl)acetamide is N#CC1=C(N)N(c2nnc(SCC(=O)Nc3ccccc3Br)s2)C2=C(C(=O)CCC2)C1/C=C/c1ccccc1.

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

The InChIKey is AIOOBQPSRFVCJD-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H23BrN6O2S2/c29-20-9-4-5-10-21(20)32-24(37)16-38-28-34-33-27(39-28)35-22-11-6-12-23(36)25(22)18(19(15-30)26(35)31)14-13-17-7-2-1-3-8-17/h1-5,7-10,13-14,18H,6,11-12,16,31H2,(H,32,37)/b14-13+.

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

2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromophenyl)acetamide has a molecular weight of 619.57 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromophenyl)acetamide is sourced from PubChem (CID 23801025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).