(E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide

C28H30N2O2S — CID 6078219

About (E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide

(E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide (PubChem CID 6078219) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is (E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide
• PubChem CID: 6078219
• Molecular Formula: C28H30N2O2S
• Molecular Weight: 458.63 g/mol
• Exact Mass: 458.20
• IUPAC Name: (E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide
• SMILES: CC(C)(C)N(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C28H30N2O2S/c1-28(2,3)30(25(31)15-14-21-10-6-4-7-11-21)20-26(32)29-18-16-24-23(17-19-33-24)27(29)22-12-8-5-9-13-22/h4-15,17,19,27H,16,18,20H2,1-3H3/b15-14+
• InChIKey: NCODPCWJXBYZBK-CCEZHUSRSA-N
• XLogP: 5.56
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.63
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide (CID 6078219) is (E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide is CC(C)(C)N(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)/C=C/c1ccccc1.

What is the InChIKey of (E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide?

The InChIKey is NCODPCWJXBYZBK-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-28(2,3)30(25(31)15-14-21-10-6-4-7-11-21)20-26(32)29-18-16-24-23(17-19-33-24)27(29)22-12-8-5-9-13-22/h4-15,17,19,27H,16,18,20H2,1-3H3/b15-14+.

What are the key properties of (E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide?

(E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide has a molecular weight of 458.63 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 6078219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).