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

C28H30N2O3S — CID 6041032

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

(E)-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide (PubChem CID 6041032) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is (E)-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
• PubChem CID: 6041032
• Molecular Formula: C28H30N2O3S
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.20
• IUPAC Name: (E)-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
• SMILES: CCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C28H30N2O3S/c1-3-17-29(26(31)14-9-21-7-5-4-6-8-21)20-27(32)30-18-15-25-24(16-19-34-25)28(30)22-10-12-23(33-2)13-11-22/h4-14,16,19,28H,3,15,17-18,20H2,1-2H3/b14-9+
• InChIKey: UQJITHUZNHTFGE-NTEUORMPSA-N
• XLogP: 5.18
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide (CID 6041032) is (E)-N-[2-[4-(4-methoxyphenyl)-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 (E)-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide is CCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)C(=O)/C=C/c1ccccc1.

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

The InChIKey is UQJITHUZNHTFGE-NTEUORMPSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-3-17-29(26(31)14-9-21-7-5-4-6-8-21)20-27(32)30-18-15-25-24(16-19-34-25)28(30)22-10-12-23(33-2)13-11-22/h4-14,16,19,28H,3,15,17-18,20H2,1-2H3/b14-9+.

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

(E)-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide has a molecular weight of 474.63 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide is sourced from PubChem (CID 6041032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).