1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

C24H20N4O5S2 — CID 20799530

About 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (PubChem CID 20799530) has the molecular formula C24H20N4O5S2 and a molecular weight of 508.58 g/mol. Its IUPAC name is 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
• PubChem CID: 20799530
• Molecular Formula: C24H20N4O5S2
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.09
• IUPAC Name: 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
• SMILES: Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc(C5=NCCO5)ccc4c3=O)cc2)s1
• InChI: InChI=1S/C24H20N4O5S2/c1-15-2-9-21(34-15)35(31,32)27-24(30)26-18-4-6-19(7-5-18)28-12-10-16-14-17(22-25-11-13-33-22)3-8-20(16)23(28)29/h2-10,12,14H,11,13H2,1H3,(H2,26,27,30)
• InChIKey: ALFOTYDJCBUYDI-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 118.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (CID 20799530) is 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc(C5=NCCO5)ccc4c3=O)cc2)s1.

What is the InChIKey of 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?

The InChIKey is ALFOTYDJCBUYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S2/c1-15-2-9-21(34-15)35(31,32)27-24(30)26-18-4-6-19(7-5-18)28-12-10-16-14-17(22-25-11-13-33-22)3-8-20(16)23(28)29/h2-10,12,14H,11,13H2,1H3,(H2,26,27,30).

What are the key properties of 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?

1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea has a molecular weight of 508.58 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).