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

C27H27N3O4S — CID 95067954

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

(11S)-10-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (PubChem CID 95067954) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is (11S)-10-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-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: (11S)-10-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• PubChem CID: 95067954
• Molecular Formula: C27H27N3O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.17
• IUPAC Name: (11S)-10-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• SMILES: CCOc1ccc(N2C(=O)c3cc4ccsc4n3C[C@@]2(C)C(=O)NCc2ccccc2OC)cc1
• InChI: InChI=1S/C27H27N3O4S/c1-4-34-21-11-9-20(10-12-21)30-24(31)22-15-18-13-14-35-25(18)29(22)17-27(30,2)26(32)28-16-19-7-5-6-8-23(19)33-3/h5-15H,4,16-17H2,1-3H3,(H,28,32)/t27-/m0/s1
• InChIKey: KRXBCKBVPKKLGZ-MHZLTWQESA-N
• XLogP: 4.85
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11S)-10-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-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 (11S)-10-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (CID 95067954) is (11S)-10-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-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 (11S)-10-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-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 (11S)-10-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is CCOc1ccc(N2C(=O)c3cc4ccsc4n3C[C@@]2(C)C(=O)NCc2ccccc2OC)cc1.

What is the InChIKey of (11S)-10-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-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 KRXBCKBVPKKLGZ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-4-34-21-11-9-20(10-12-21)30-24(31)22-15-18-13-14-35-25(18)29(22)17-27(30,2)26(32)28-16-19-7-5-6-8-23(19)33-3/h5-15H,4,16-17H2,1-3H3,(H,28,32)/t27-/m0/s1.

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

(11S)-10-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-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 489.60 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-10-(4-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-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 95067954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).