(11S)-10-(2-ethylphenyl)-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

C27H27N3O3S — CID 93065494

About (11S)-10-(2-ethylphenyl)-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-(2-ethylphenyl)-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 93065494) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is (11S)-10-(2-ethylphenyl)-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-(2-ethylphenyl)-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: 93065494
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: (11S)-10-(2-ethylphenyl)-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: CCc1ccccc1N1C(=O)c2cc3ccsc3n2C[C@@]1(C)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C27H27N3O3S/c1-4-18-9-5-7-11-21(18)30-24(31)22-15-19-13-14-34-25(19)29(22)17-27(30,2)26(32)28-16-20-10-6-8-12-23(20)33-3/h5-15H,4,16-17H2,1-3H3,(H,28,32)/t27-/m0/s1
• InChIKey: IETISQNWLTYQRO-MHZLTWQESA-N
• XLogP: 5.01
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11S)-10-(2-ethylphenyl)-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-(2-ethylphenyl)-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 93065494) is (11S)-10-(2-ethylphenyl)-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-(2-ethylphenyl)-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-(2-ethylphenyl)-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 CCc1ccccc1N1C(=O)c2cc3ccsc3n2C[C@@]1(C)C(=O)NCc1ccccc1OC.

What is the InChIKey of (11S)-10-(2-ethylphenyl)-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 IETISQNWLTYQRO-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-4-18-9-5-7-11-21(18)30-24(31)22-15-19-13-14-34-25(19)29(22)17-27(30,2)26(32)28-16-20-10-6-8-12-23(20)33-3/h5-15H,4,16-17H2,1-3H3,(H,28,32)/t27-/m0/s1.

What are the key properties of (11S)-10-(2-ethylphenyl)-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-(2-ethylphenyl)-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 473.60 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-10-(2-ethylphenyl)-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 93065494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).