N-benzyl-10-(4-ethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide

C26H25N3O2S — CID 53033664

About N-benzyl-10-(4-ethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide

N-benzyl-10-(4-ethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (PubChem CID 53033664) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-benzyl-10-(4-ethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-10-(4-ethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• PubChem CID: 53033664
• Molecular Formula: C26H25N3O2S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.17
• IUPAC Name: N-benzyl-10-(4-ethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• SMILES: CCc1ccc(N2C(=O)c3cc4ccsc4n3CC2(C)C(=O)NCc2ccccc2)cc1
• InChI: InChI=1S/C26H25N3O2S/c1-3-18-9-11-21(12-10-18)29-23(30)22-15-20-13-14-32-24(20)28(22)17-26(29,2)25(31)27-16-19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3,(H,27,31)
• InChIKey: QUQSIWHQSFCBKZ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-10-(4-ethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The IUPAC name of N-benzyl-10-(4-ethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (CID 53033664) is N-benzyl-10-(4-ethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.

What is the SMILES notation for N-benzyl-10-(4-ethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The canonical SMILES for N-benzyl-10-(4-ethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is CCc1ccc(N2C(=O)c3cc4ccsc4n3CC2(C)C(=O)NCc2ccccc2)cc1.

What is the InChIKey of N-benzyl-10-(4-ethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The InChIKey is QUQSIWHQSFCBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-3-18-9-11-21(12-10-18)29-23(30)22-15-20-13-14-32-24(20)28(22)17-26(29,2)25(31)27-16-19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3,(H,27,31).

What are the key properties of N-benzyl-10-(4-ethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

N-benzyl-10-(4-ethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-10-(4-ethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is sourced from PubChem (CID 53033664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).