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

C26H28Cl2N2O4S2 — CID 3527526

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

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide (PubChem CID 3527526) has the molecular formula C26H28Cl2N2O4S2 and a molecular weight of 567.56 g/mol. Its IUPAC name is N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide
• PubChem CID: 3527526
• Molecular Formula: C26H28Cl2N2O4S2
• Molecular Weight: 567.56 g/mol
• Exact Mass: 566.09
• IUPAC Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C26H28Cl2N2O4S2/c1-18-4-7-20(8-5-18)36(32,33)29(12-3-14-34-2)17-25(31)30-13-10-24-22(11-15-35-24)26(30)21-9-6-19(27)16-23(21)28/h4-9,11,15-16,26H,3,10,12-14,17H2,1-2H3
• InChIKey: RVLWEQNSAYVXPN-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide (CID 3527526) is N-[2-[4-(2,4-dichlorophenyl)-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-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide?

The canonical SMILES for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide is COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is RVLWEQNSAYVXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O4S2/c1-18-4-7-20(8-5-18)36(32,33)29(12-3-14-34-2)17-25(31)30-13-10-24-22(11-15-35-24)26(30)21-9-6-19(27)16-23(21)28/h4-9,11,15-16,26H,3,10,12-14,17H2,1-2H3.

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

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide has a molecular weight of 567.56 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 3527526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).