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

C28H29FN2O2S — CID 6176852

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

(E)-N-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 6176852) has the molecular formula C28H29FN2O2S and a molecular weight of 476.62 g/mol. Its IUPAC name is (E)-N-tert-butyl-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: (E)-N-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide
• PubChem CID: 6176852
• Molecular Formula: C28H29FN2O2S
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.19
• IUPAC Name: (E)-N-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide
• SMILES: CC(C)(C)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C28H29FN2O2S/c1-28(2,3)31(25(32)14-9-20-7-5-4-6-8-20)19-26(33)30-17-15-24-23(16-18-34-24)27(30)21-10-12-22(29)13-11-21/h4-14,16,18,27H,15,17,19H2,1-3H3/b14-9+
• InChIKey: AQWIDPBJKAXYEJ-NTEUORMPSA-N
• XLogP: 5.70
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	5.70
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-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide (CID 6176852) is (E)-N-tert-butyl-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 (E)-N-tert-butyl-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 (E)-N-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenylprop-2-enamide is CC(C)(C)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)/C=C/c1ccccc1.

What is the InChIKey of (E)-N-tert-butyl-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 AQWIDPBJKAXYEJ-NTEUORMPSA-N. The full InChI is InChI=1S/C28H29FN2O2S/c1-28(2,3)31(25(32)14-9-20-7-5-4-6-8-20)19-26(33)30-17-15-24-23(16-18-34-24)27(30)21-10-12-22(29)13-11-21/h4-14,16,18,27H,15,17,19H2,1-3H3/b14-9+.

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

(E)-N-tert-butyl-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 476.62 g/mol, XLogP of 5.70, 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-[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 6176852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).