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

C26H21N7O2S4 — CID 23858073

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

2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide (PubChem CID 23858073) has the molecular formula C26H21N7O2S4 and a molecular weight of 591.77 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 23858073
• Molecular Formula: C26H21N7O2S4
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.06
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
• SMILES: Cc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4nc5ccccc5s4)s3)C3=C2C(=O)CCC3)s1
• InChI: InChI=1S/C26H21N7O2S4/c1-13-9-10-19(37-13)21-14(11-27)23(28)33(16-6-4-7-17(34)22(16)21)25-31-32-26(39-25)36-12-20(35)30-24-29-15-5-2-3-8-18(15)38-24/h2-3,5,8-10,21H,4,6-7,12,28H2,1H3,(H,29,30,35)
• InChIKey: QTGSRLCKIYXHDW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 137.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	5.55
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-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide (CID 23858073) is 2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide is Cc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4nc5ccccc5s4)s3)C3=C2C(=O)CCC3)s1.

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

The InChIKey is QTGSRLCKIYXHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O2S4/c1-13-9-10-19(37-13)21-14(11-27)23(28)33(16-6-4-7-17(34)22(16)21)25-31-32-26(39-25)36-12-20(35)30-24-29-15-5-2-3-8-18(15)38-24/h2-3,5,8-10,21H,4,6-7,12,28H2,1H3,(H,29,30,35).

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

2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide has a molecular weight of 591.77 g/mol, XLogP of 5.55, 6 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-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 23858073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).