N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide

C27H27ClN2O2S — CID 4320474

About N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide (PubChem CID 4320474) has the molecular formula C27H27ClN2O2S and a molecular weight of 479.05 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
• PubChem CID: 4320474
• Molecular Formula: C27H27ClN2O2S
• Molecular Weight: 479.05 g/mol
• Exact Mass: 478.15
• IUPAC Name: N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
• SMILES: CCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)C=Cc1ccccc1
• InChI: InChI=1S/C27H27ClN2O2S/c1-2-16-29(25(31)13-8-20-6-4-3-5-7-20)19-26(32)30-17-14-24-23(15-18-33-24)27(30)21-9-11-22(28)12-10-21/h3-13,15,18,27H,2,14,16-17,19H2,1H3
• InChIKey: AMFBXUVNACNQBH-UHFFFAOYSA-N
• XLogP: 5.83
• 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	479.05
LogP ≤ 5	5.83
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 N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?

The IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide (CID 4320474) is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide.

What is the SMILES notation for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?

The canonical SMILES for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide is CCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)C=Cc1ccccc1.

What is the InChIKey of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?

The InChIKey is AMFBXUVNACNQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2S/c1-2-16-29(25(31)13-8-20-6-4-3-5-7-20)19-26(32)30-17-14-24-23(15-18-33-24)27(30)21-9-11-22(28)12-10-21/h3-13,15,18,27H,2,14,16-17,19H2,1H3.

What are the key properties of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide has a molecular weight of 479.05 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide is sourced from PubChem (CID 4320474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).