[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-3-pyridin-2-ylsulfanylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C23H29NO2S — CID 10762547

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-3-pyridin-2-ylsulfanylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-3-pyridin-2-ylsulfanylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 10762547) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-3-pyridin-2-ylsulfanylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-3-pyridin-2-ylsulfanylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
• PubChem CID: 10762547
• Molecular Formula: C23H29NO2S
• Molecular Weight: 383.56 g/mol
• Exact Mass: 383.19
• IUPAC Name: [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-3-pyridin-2-ylsulfanylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
• SMILES: CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C1=C(Sc2ccccn2)[C@@H]2C=C[C@H]1C2
• InChI: InChI=1S/C23H29NO2S/c1-14(2)18-10-7-15(3)12-19(18)26-23(25)21-16-8-9-17(13-16)22(21)27-20-6-4-5-11-24-20/h4-6,8-9,11,14-19H,7,10,12-13H2,1-3H3/t15-,16-,17+,18+,19-/m0/s1
• InChIKey: VNQBHOCPHILBSJ-QTMHVTGLSA-N
• XLogP: 5.64
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-3-pyridin-2-ylsulfanylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-3-pyridin-2-ylsulfanylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 10762547) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-3-pyridin-2-ylsulfanylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-3-pyridin-2-ylsulfanylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-3-pyridin-2-ylsulfanylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C1=C(Sc2ccccn2)[C@@H]2C=C[C@H]1C2.

What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-3-pyridin-2-ylsulfanylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The InChIKey is VNQBHOCPHILBSJ-QTMHVTGLSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-14(2)18-10-7-15(3)12-19(18)26-23(25)21-16-8-9-17(13-16)22(21)27-20-6-4-5-11-24-20/h4-6,8-9,11,14-19H,7,10,12-13H2,1-3H3/t15-,16-,17+,18+,19-/m0/s1.

What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-3-pyridin-2-ylsulfanylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-3-pyridin-2-ylsulfanylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 383.56 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-3-pyridin-2-ylsulfanylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 10762547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).