6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C24H33NO5S — CID 5171423

About 6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 5171423) has the molecular formula C24H33NO5S and a molecular weight of 447.60 g/mol. Its IUPAC name is 6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 5171423
• Molecular Formula: C24H33NO5S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.21
• IUPAC Name: 6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: COC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCCCCCCC2
• InChI: InChI=1S/C24H33NO5S/c1-30-24(29)20-18-14-8-6-4-2-3-5-7-9-15-19(18)31-22(20)25-21(26)16-12-10-11-13-17(16)23(27)28/h10-11,16-17H,2-9,12-15H2,1H3,(H,25,26)(H,27,28)
• InChIKey: KGXLDPOLPLEHKB-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 5171423) is 6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is COC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCCCCCCC2.

What is the InChIKey of 6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is KGXLDPOLPLEHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO5S/c1-30-24(29)20-18-14-8-6-4-2-3-5-7-9-15-19(18)31-22(20)25-21(26)16-12-10-11-13-17(16)23(27)28/h10-11,16-17H,2-9,12-15H2,1H3,(H,25,26)(H,27,28).

What are the key properties of 6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?

6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 447.60 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 5171423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).