N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide

C19H19N3O4S — CID 53029294

About N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide

N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide (PubChem CID 53029294) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
• PubChem CID: 53029294
• Molecular Formula: C19H19N3O4S
• Molecular Weight: 385.45 g/mol
• Exact Mass: 385.11
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
• SMILES: COc1ccc(CNC(=O)c2cnc3sc4c(n3c2=O)CCC4)c(OC)c1
• InChI: InChI=1S/C19H19N3O4S/c1-25-12-7-6-11(15(8-12)26-2)9-20-17(23)13-10-21-19-22(18(13)24)14-4-3-5-16(14)27-19/h6-8,10H,3-5,9H2,1-2H3,(H,20,23)
• InChIKey: SMAHPDRLJPINJG-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.45
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?

The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide (CID 53029294) is N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide.

What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide is COc1ccc(CNC(=O)c2cnc3sc4c(n3c2=O)CCC4)c(OC)c1.

What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?

The InChIKey is SMAHPDRLJPINJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-25-12-7-6-11(15(8-12)26-2)9-20-17(23)13-10-21-19-22(18(13)24)14-4-3-5-16(14)27-19/h6-8,10H,3-5,9H2,1-2H3,(H,20,23).

What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?

N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide is sourced from PubChem (CID 53029294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).