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

C27H31FN2O6S2 — CID 46013074

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

N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 46013074) has the molecular formula C27H31FN2O6S2 and a molecular weight of 562.69 g/mol. Its IUPAC name is N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzenesulfonamide
• PubChem CID: 46013074
• Molecular Formula: C27H31FN2O6S2
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.16
• IUPAC Name: N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzenesulfonamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1COc1ccccc1F)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C27H31FN2O6S2/c1-34-16-5-14-29(38(32,33)21-10-8-20(35-2)9-11-21)18-27(31)30-15-12-26-22(13-17-37-26)24(30)19-36-25-7-4-3-6-23(25)28/h3-4,6-11,13,17,24H,5,12,14-16,18-19H2,1-2H3
• InChIKey: UKFKLJQWFFYBBZ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzenesulfonamide?

The IUPAC name of N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzenesulfonamide (CID 46013074) is N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzenesulfonamide.

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

The canonical SMILES for N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzenesulfonamide is COCCCN(CC(=O)N1CCc2sccc2C1COc1ccccc1F)S(=O)(=O)c1ccc(OC)cc1.

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

The InChIKey is UKFKLJQWFFYBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O6S2/c1-34-16-5-14-29(38(32,33)21-10-8-20(35-2)9-11-21)18-27(31)30-15-12-26-22(13-17-37-26)24(30)19-36-25-7-4-3-6-23(25)28/h3-4,6-11,13,17,24H,5,12,14-16,18-19H2,1-2H3.

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

N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 562.69 g/mol, XLogP of 4.13, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 46013074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).