3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide

C20H16N4O3S4 — CID 55921727

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide (PubChem CID 55921727) has the molecular formula C20H16N4O3S4 and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
• PubChem CID: 55921727
• Molecular Formula: C20H16N4O3S4
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.01
• IUPAC Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
• SMILES: O=C(Nc1nnc(-c2ccsc2)s1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C20H16N4O3S4/c25-18(21-20-23-22-19(30-20)15-6-9-28-12-15)17-16(7-10-29-17)31(26,27)24-8-5-13-3-1-2-4-14(13)11-24/h1-4,6-7,9-10,12H,5,8,11H2,(H,21,23,25)
• InChIKey: WHROGTMPSFXBKB-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?

The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide (CID 55921727) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide.

What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?

The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide is O=C(Nc1nnc(-c2ccsc2)s1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1.

What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?

The InChIKey is WHROGTMPSFXBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S4/c25-18(21-20-23-22-19(30-20)15-6-9-28-12-15)17-16(7-10-29-17)31(26,27)24-8-5-13-3-1-2-4-14(13)11-24/h1-4,6-7,9-10,12H,5,8,11H2,(H,21,23,25).

What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 488.64 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 55921727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).