ethane;10-(4-ethoxyphenyl)-4-ethyl-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

C30H41N3O3S — CID 143130697

About ethane;10-(4-ethoxyphenyl)-4-ethyl-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

ethane;10-(4-ethoxyphenyl)-4-ethyl-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 143130697) has the molecular formula C30H41N3O3S and a molecular weight of 523.74 g/mol. Its IUPAC name is ethane;10-(4-ethoxyphenyl)-4-ethyl-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: ethane;10-(4-ethoxyphenyl)-4-ethyl-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: 143130697
• Molecular Formula: C30H41N3O3S
• Molecular Weight: 523.74 g/mol
• Exact Mass: 523.29
• IUPAC Name: ethane;10-(4-ethoxyphenyl)-4-ethyl-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: CC.CCOc1ccc(N2C(=O)c3cc4sc(CC)cc4n3CC2(C)C(=O)NC2CCC(C)CC2)cc1
• InChI: InChI=1S/C28H35N3O3S.C2H6/c1-5-22-15-23-25(35-22)16-24-26(32)31(20-11-13-21(14-12-20)34-6-2)28(4,17-30(23)24)27(33)29-19-9-7-18(3)8-10-19;1-2/h11-16,18-19H,5-10,17H2,1-4H3,(H,29,33);1-2H3
• InChIKey: YKDMLKWKCFYPBV-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.74
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethane;10-(4-ethoxyphenyl)-4-ethyl-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 ethane;10-(4-ethoxyphenyl)-4-ethyl-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 143130697) is ethane;10-(4-ethoxyphenyl)-4-ethyl-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 ethane;10-(4-ethoxyphenyl)-4-ethyl-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 ethane;10-(4-ethoxyphenyl)-4-ethyl-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 CC.CCOc1ccc(N2C(=O)c3cc4sc(CC)cc4n3CC2(C)C(=O)NC2CCC(C)CC2)cc1.

What is the InChIKey of ethane;10-(4-ethoxyphenyl)-4-ethyl-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 YKDMLKWKCFYPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S.C2H6/c1-5-22-15-23-25(35-22)16-24-26(32)31(20-11-13-21(14-12-20)34-6-2)28(4,17-30(23)24)27(33)29-19-9-7-18(3)8-10-19;1-2/h11-16,18-19H,5-10,17H2,1-4H3,(H,29,33);1-2H3.

What are the key properties of ethane;10-(4-ethoxyphenyl)-4-ethyl-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?

ethane;10-(4-ethoxyphenyl)-4-ethyl-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 523.74 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;10-(4-ethoxyphenyl)-4-ethyl-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 143130697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).