methyl 2-(azocan-1-ylsulfonyl)-6-[(1R)-cyclohex-3-ene-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C23H32N2O5S2 — CID 25290490

About methyl 2-(azocan-1-ylsulfonyl)-6-[(1R)-cyclohex-3-ene-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-(azocan-1-ylsulfonyl)-6-[(1R)-cyclohex-3-ene-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 25290490) has the molecular formula C23H32N2O5S2 and a molecular weight of 480.65 g/mol. Its IUPAC name is methyl 2-(azocan-1-ylsulfonyl)-6-[(1R)-cyclohex-3-ene-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(azocan-1-ylsulfonyl)-6-[(1R)-cyclohex-3-ene-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 25290490
• Molecular Formula: C23H32N2O5S2
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.18
• IUPAC Name: methyl 2-(azocan-1-ylsulfonyl)-6-[(1R)-cyclohex-3-ene-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)[C@H]1CC=CCC1)C2
• InChI: InChI=1S/C23H32N2O5S2/c1-30-22(27)20-18-12-15-24(21(26)17-10-6-5-7-11-17)16-19(18)31-23(20)32(28,29)25-13-8-3-2-4-9-14-25/h5-6,17H,2-4,7-16H2,1H3/t17-/m0/s1
• InChIKey: RDIPNRXQTYMKKH-KRWDZBQOSA-N
• XLogP: 3.73
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(azocan-1-ylsulfonyl)-6-[(1R)-cyclohex-3-ene-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 2-(azocan-1-ylsulfonyl)-6-[(1R)-cyclohex-3-ene-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 25290490) is methyl 2-(azocan-1-ylsulfonyl)-6-[(1R)-cyclohex-3-ene-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-(azocan-1-ylsulfonyl)-6-[(1R)-cyclohex-3-ene-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 2-(azocan-1-ylsulfonyl)-6-[(1R)-cyclohex-3-ene-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)[C@H]1CC=CCC1)C2.

What is the InChIKey of methyl 2-(azocan-1-ylsulfonyl)-6-[(1R)-cyclohex-3-ene-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is RDIPNRXQTYMKKH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H32N2O5S2/c1-30-22(27)20-18-12-15-24(21(26)17-10-6-5-7-11-17)16-19(18)31-23(20)32(28,29)25-13-8-3-2-4-9-14-25/h5-6,17H,2-4,7-16H2,1H3/t17-/m0/s1.

What are the key properties of methyl 2-(azocan-1-ylsulfonyl)-6-[(1R)-cyclohex-3-ene-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

methyl 2-(azocan-1-ylsulfonyl)-6-[(1R)-cyclohex-3-ene-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 480.65 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(azocan-1-ylsulfonyl)-6-[(1R)-cyclohex-3-ene-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 25290490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).