(11S)-10-[(2-ethoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C27H33N3O3S — CID 92737025

About (11S)-10-[(2-ethoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

(11S)-10-[(2-ethoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 92737025) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is (11S)-10-[(2-ethoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11S)-10-[(2-ethoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 92737025
• Molecular Formula: C27H33N3O3S
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.22
• IUPAC Name: (11S)-10-[(2-ethoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CCOc1ccccc1CN1C(=O)c2cc3sccc3n2C[C@@]1(C)C(=O)NC1CCC(C)CC1
• InChI: InChI=1S/C27H33N3O3S/c1-4-33-23-8-6-5-7-19(23)16-30-25(31)22-15-24-21(13-14-34-24)29(22)17-27(30,3)26(32)28-20-11-9-18(2)10-12-20/h5-8,13-15,18,20H,4,9-12,16-17H2,1-3H3,(H,28,32)/t18?,20?,27-/m0/s1
• InChIKey: PSPYBAJQIQAADR-KBVTYMBASA-N
• XLogP: 5.21
• 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	479.65
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11S)-10-[(2-ethoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of (11S)-10-[(2-ethoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 92737025) is (11S)-10-[(2-ethoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for (11S)-10-[(2-ethoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for (11S)-10-[(2-ethoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCOc1ccccc1CN1C(=O)c2cc3sccc3n2C[C@@]1(C)C(=O)NC1CCC(C)CC1.

What is the InChIKey of (11S)-10-[(2-ethoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is PSPYBAJQIQAADR-KBVTYMBASA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-4-33-23-8-6-5-7-19(23)16-30-25(31)22-15-24-21(13-14-34-24)29(22)17-27(30,3)26(32)28-20-11-9-18(2)10-12-20/h5-8,13-15,18,20H,4,9-12,16-17H2,1-3H3,(H,28,32)/t18?,20?,27-/m0/s1.

What are the key properties of (11S)-10-[(2-ethoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

(11S)-10-[(2-ethoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 479.65 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-10-[(2-ethoxyphenyl)methyl]-11-methyl-N-(4-methylcyclohexyl)-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 92737025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).