2-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C22H24N4O4S2 — CID 3926624

About 2-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 3926624) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 3926624
• Molecular Formula: C22H24N4O4S2
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.12
• IUPAC Name: 2-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: CCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)Nc2nnc(C)s2)cc1
• InChI: InChI=1S/C22H24N4O4S2/c1-3-30-17-8-10-18(11-9-17)32(28,29)26-13-12-16-6-4-5-7-19(16)20(26)14-21(27)23-22-25-24-15(2)31-22/h4-11,20H,3,12-14H2,1-2H3,(H,23,25,27)
• InChIKey: LDQGDHVBHNYYMQ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 3926624) is 2-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is CCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)Nc2nnc(C)s2)cc1.

What is the InChIKey of 2-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is LDQGDHVBHNYYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-3-30-17-8-10-18(11-9-17)32(28,29)26-13-12-16-6-4-5-7-19(16)20(26)14-21(27)23-22-25-24-15(2)31-22/h4-11,20H,3,12-14H2,1-2H3,(H,23,25,27).

What are the key properties of 2-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 472.59 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 3926624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).