N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide

C26H30N2O3S — CID 23998954

About N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 23998954) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 23998954
• Molecular Formula: C26H30N2O3S
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.20
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• SMILES: CC(C)c1ccc(N2C(=O)CC(N(CCC3=CCCCC3)C(=O)c3cccs3)C2=O)cc1
• InChI: InChI=1S/C26H30N2O3S/c1-18(2)20-10-12-21(13-11-20)28-24(29)17-22(25(28)30)27(26(31)23-9-6-16-32-23)15-14-19-7-4-3-5-8-19/h6-7,9-13,16,18,22H,3-5,8,14-15,17H2,1-2H3
• InChIKey: PLCMOFNLMKWNEG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide (CID 23998954) is N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide is CC(C)c1ccc(N2C(=O)CC(N(CCC3=CCCCC3)C(=O)c3cccs3)C2=O)cc1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide?

The InChIKey is PLCMOFNLMKWNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-18(2)20-10-12-21(13-11-20)28-24(29)17-22(25(28)30)27(26(31)23-9-6-16-32-23)15-14-19-7-4-3-5-8-19/h6-7,9-13,16,18,22H,3-5,8,14-15,17H2,1-2H3.

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide?

N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 450.60 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 23998954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).