N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide

C26H25F3N2O4S2 — CID 3999437

About N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide

N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 3999437) has the molecular formula C26H25F3N2O4S2 and a molecular weight of 550.62 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 3999437
• Molecular Formula: C26H25F3N2O4S2
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.12
• IUPAC Name: N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H25F3N2O4S2/c1-3-13-30(37(33,34)21-6-4-5-19(16-21)26(27,28)29)17-24(32)31-14-11-23-22(12-15-36-23)25(31)18-7-9-20(35-2)10-8-18/h3-10,12,15-16,25H,1,11,13-14,17H2,2H3
• InChIKey: KFZZUQTYWXUOBS-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide (CID 3999437) is N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide is C=CCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is KFZZUQTYWXUOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4S2/c1-3-13-30(37(33,34)21-6-4-5-19(16-21)26(27,28)29)17-24(32)31-14-11-23-22(12-15-36-23)25(31)18-7-9-20(35-2)10-8-18/h3-10,12,15-16,25H,1,11,13-14,17H2,2H3.

What are the key properties of N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide?

N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 550.62 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3999437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).