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

C24H29N3O2S2 — CID 92737487

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

(11S)-N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(thiophen-2-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 92737487) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is (11S)-N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(thiophen-2-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11S)-N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(thiophen-2-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 92737487
• Molecular Formula: C24H29N3O2S2
• Molecular Weight: 455.65 g/mol
• Exact Mass: 455.17
• IUPAC Name: (11S)-N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(thiophen-2-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CCc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCC2)N(Cc2cccs2)C3=O)s1
• InChI: InChI=1S/C24H29N3O2S2/c1-3-17-12-19-21(31-17)13-20-22(28)27(14-18-10-7-11-30-18)24(2,15-26(19)20)23(29)25-16-8-5-4-6-9-16/h7,10-13,16H,3-6,8-9,14-15H2,1-2H3,(H,25,29)/t24-/m0/s1
• InChIKey: DDOKBSHXBGBISA-DEOSSOPVSA-N
• XLogP: 5.19
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (11S)-N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(thiophen-2-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 92737487) is (11S)-N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(thiophen-2-ylmethyl)-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)-N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(thiophen-2-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for (11S)-N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(thiophen-2-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCC2)N(Cc2cccs2)C3=O)s1.

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

The InChIKey is DDOKBSHXBGBISA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-3-17-12-19-21(31-17)13-20-22(28)27(14-18-10-7-11-30-18)24(2,15-26(19)20)23(29)25-16-8-5-4-6-9-16/h7,10-13,16H,3-6,8-9,14-15H2,1-2H3,(H,25,29)/t24-/m0/s1.

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

(11S)-N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(thiophen-2-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 455.65 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(thiophen-2-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 92737487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).