1'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C28H36N2O3S — CID 133067793

About 1'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

1'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 133067793) has the molecular formula C28H36N2O3S and a molecular weight of 480.67 g/mol. Its IUPAC name is 1'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: 1'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• PubChem CID: 133067793
• Molecular Formula: C28H36N2O3S
• Molecular Weight: 480.67 g/mol
• Exact Mass: 480.24
• IUPAC Name: 1'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• SMILES: CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cc4c(s3)CCC4)CC2)C1=O
• InChI: InChI=1S/C28H36N2O3S/c1-2-29-18-19-33-23-11-4-3-8-21(23)9-5-6-13-28(27(29)32)14-16-30(17-15-28)26(31)25-20-22-10-7-12-24(22)34-25/h3-4,8,11,20H,2,5-7,9-10,12-19H2,1H3
• InChIKey: OFFDDDCDBGIHLC-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.67
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The IUPAC name of 1'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 133067793) is 1'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

What is the SMILES notation for 1'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The canonical SMILES for 1'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cc4c(s3)CCC4)CC2)C1=O.

What is the InChIKey of 1'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The InChIKey is OFFDDDCDBGIHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3S/c1-2-29-18-19-33-23-11-4-3-8-21(23)9-5-6-13-28(27(29)32)14-16-30(17-15-28)26(31)25-20-22-10-7-12-24(22)34-25/h3-4,8,11,20H,2,5-7,9-10,12-19H2,1H3.

What are the key properties of 1'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

1'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 480.67 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133067793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).