N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide

C19H18ClN3O3S — CID 22520744

About N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide

N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide (PubChem CID 22520744) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 22520744
• Molecular Formula: C19H18ClN3O3S
• Molecular Weight: 403.89 g/mol
• Exact Mass: 403.08
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
• SMILES: COc1ccc(Cl)cc1NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCC3
• InChI: InChI=1S/C19H18ClN3O3S/c1-10-15-18(22-14-5-3-4-8-23(14)19(15)25)27-16(10)17(24)21-12-9-11(20)6-7-13(12)26-2/h6-7,9H,3-5,8H2,1-2H3,(H,21,24)
• InChIKey: VCXBSXNGGJQYSE-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.89
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide (CID 22520744) is N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide is COc1ccc(Cl)cc1NC(=O)c1sc2nc3n(c(=O)c2c1C)CCCC3.

What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide?

The InChIKey is VCXBSXNGGJQYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-10-15-18(22-14-5-3-4-8-23(14)19(15)25)27-16(10)17(24)21-12-9-11(20)6-7-13(12)26-2/h6-7,9H,3-5,8H2,1-2H3,(H,21,24).

What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide?

N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide has a molecular weight of 403.89 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 22520744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).