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

C27H25FN2O2S — CID 3273993

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

N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 3273993) has the molecular formula C27H25FN2O2S and a molecular weight of 460.57 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide
• PubChem CID: 3273993
• Molecular Formula: C27H25FN2O2S
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.16
• IUPAC Name: N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide
• SMILES: O=C(C=Cc1ccccc1)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C1CC1
• InChI: InChI=1S/C27H25FN2O2S/c28-21-9-7-20(8-10-21)27-23-15-17-33-24(23)14-16-29(27)26(32)18-30(22-11-12-22)25(31)13-6-19-4-2-1-3-5-19/h1-10,13,15,17,22,27H,11-12,14,16,18H2
• InChIKey: VVBZTQLGXROXBN-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	5.07
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-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide?

The IUPAC name of N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide (CID 3273993) is N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide.

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

The canonical SMILES for N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C1CC1.

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

The InChIKey is VVBZTQLGXROXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2S/c28-21-9-7-20(8-10-21)27-23-15-17-33-24(23)14-16-29(27)26(32)18-30(22-11-12-22)25(31)13-6-19-4-2-1-3-5-19/h1-10,13,15,17,22,27H,11-12,14,16,18H2.

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

N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 460.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 3273993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).