N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

C26H27FN2O4S2 — CID 46013104

About N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 46013104) has the molecular formula C26H27FN2O4S2 and a molecular weight of 514.64 g/mol. Its IUPAC name is N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
• PubChem CID: 46013104
• Molecular Formula: C26H27FN2O4S2
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.14
• IUPAC Name: N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C26H27FN2O4S2/c1-3-13-28(35(31,32)22-9-7-19(2)8-10-22)17-26(30)29-14-11-25-23(12-15-34-25)24(29)18-33-21-6-4-5-20(27)16-21/h3-10,12,15-16,24H,1,11,13-14,17-18H2,2H3
• InChIKey: VBEUCIOPKUYADV-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	4.58
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-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?

The IUPAC name of N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 46013104) is N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

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

The canonical SMILES for N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?

The InChIKey is VBEUCIOPKUYADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4S2/c1-3-13-28(35(31,32)22-9-7-19(2)8-10-22)17-26(30)29-14-11-25-23(12-15-34-25)24(29)18-33-21-6-4-5-20(27)16-21/h3-10,12,15-16,24H,1,11,13-14,17-18H2,2H3.

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

N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 514.64 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 46013104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).