N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide

C28H34N2O6S2 — CID 98423760

About N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide

N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide (PubChem CID 98423760) has the molecular formula C28H34N2O6S2 and a molecular weight of 558.72 g/mol. Its IUPAC name is N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide
• PubChem CID: 98423760
• Molecular Formula: C28H34N2O6S2
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.19
• IUPAC Name: N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C28H34N2O6S2/c1-21-9-11-22(12-10-21)38(32,33)29(15-6-17-34-2)19-28(31)30-16-13-27-23(14-18-37-27)24(30)20-36-26-8-5-4-7-25(26)35-3/h4-5,7-12,14,18,24H,6,13,15-17,19-20H2,1-3H3/t24-/m0/s1
• InChIKey: QFSBJNDOCKMIBT-DEOSSOPVSA-N
• XLogP: 4.30
• 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	558.72
LogP ≤ 5	4.30
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-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide?

The IUPAC name of N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide (CID 98423760) is N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide.

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

The canonical SMILES for N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide is COCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is QFSBJNDOCKMIBT-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34N2O6S2/c1-21-9-11-22(12-10-21)38(32,33)29(15-6-17-34-2)19-28(31)30-16-13-27-23(14-18-37-27)24(30)20-36-26-8-5-4-7-25(26)35-3/h4-5,7-12,14,18,24H,6,13,15-17,19-20H2,1-3H3/t24-/m0/s1.

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

N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide has a molecular weight of 558.72 g/mol, XLogP of 4.30, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 98423760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).