N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide

C28H28N2O2S — CID 3921440

About N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide

N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide (PubChem CID 3921440) has the molecular formula C28H28N2O2S and a molecular weight of 456.61 g/mol. Its IUPAC name is N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide
• PubChem CID: 3921440
• Molecular Formula: C28H28N2O2S
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.19
• IUPAC Name: N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)C1CC1c1ccccc1
• InChI: InChI=1S/C28H28N2O2S/c1-2-15-29(28(32)24-18-23(24)20-9-5-3-6-10-20)19-26(31)30-16-13-25-22(14-17-33-25)27(30)21-11-7-4-8-12-21/h2-12,14,17,23-24,27H,1,13,15-16,18-19H2
• InChIKey: OZUUALRFSHXRJM-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide?

The IUPAC name of N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide (CID 3921440) is N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide?

The canonical SMILES for N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide is C=CCN(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)C1CC1c1ccccc1.

What is the InChIKey of N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide?

The InChIKey is OZUUALRFSHXRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2S/c1-2-15-29(28(32)24-18-23(24)20-9-5-3-6-10-20)19-26(31)30-16-13-25-22(14-17-33-25)27(30)21-11-7-4-8-12-21/h2-12,14,17,23-24,27H,1,13,15-16,18-19H2.

What are the key properties of N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide?

N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide has a molecular weight of 456.61 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide is sourced from PubChem (CID 3921440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).