N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-phenylprop-2-enamide

C31H34N2O2S — CID 3383946

About N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-phenylprop-2-enamide

N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-phenylprop-2-enamide (PubChem CID 3383946) has the molecular formula C31H34N2O2S and a molecular weight of 498.69 g/mol. Its IUPAC name is N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-phenylprop-2-enamide
• PubChem CID: 3383946
• Molecular Formula: C31H34N2O2S
• Molecular Weight: 498.69 g/mol
• Exact Mass: 498.23
• IUPAC Name: N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-phenylprop-2-enamide
• SMILES: CC(C)(C)c1ccc(C2c3ccsc3CCN2C(=O)CN(C(=O)C=Cc2ccccc2)C2CC2)cc1
• InChI: InChI=1S/C31H34N2O2S/c1-31(2,3)24-12-10-23(11-13-24)30-26-18-20-36-27(26)17-19-32(30)29(35)21-33(25-14-15-25)28(34)16-9-22-7-5-4-6-8-22/h4-13,16,18,20,25,30H,14-15,17,19,21H2,1-3H3
• InChIKey: HDDREWDIIPSKOU-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.69
LogP ≤ 5	6.22
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-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-phenylprop-2-enamide?

The IUPAC name of N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-phenylprop-2-enamide (CID 3383946) is N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-phenylprop-2-enamide.

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

The canonical SMILES for N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-phenylprop-2-enamide is CC(C)(C)c1ccc(C2c3ccsc3CCN2C(=O)CN(C(=O)C=Cc2ccccc2)C2CC2)cc1.

What is the InChIKey of N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-phenylprop-2-enamide?

The InChIKey is HDDREWDIIPSKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2S/c1-31(2,3)24-12-10-23(11-13-24)30-26-18-20-36-27(26)17-19-32(30)29(35)21-33(25-14-15-25)28(34)16-9-22-7-5-4-6-8-22/h4-13,16,18,20,25,30H,14-15,17,19,21H2,1-3H3.

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

N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-phenylprop-2-enamide has a molecular weight of 498.69 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-3-phenylprop-2-enamide is sourced from PubChem (CID 3383946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).