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

C29H36N2O4S2 — CID 3284073

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

N-(3-methoxypropyl)-2,4,6-trimethyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 3284073) has the molecular formula C29H36N2O4S2 and a molecular weight of 540.75 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2,4,6-trimethyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(3-methoxypropyl)-2,4,6-trimethyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 3284073
• Molecular Formula: C29H36N2O4S2
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.21
• IUPAC Name: N-(3-methoxypropyl)-2,4,6-trimethyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)S(=O)(=O)c1c(C)cc(C)cc1C
• InChI: InChI=1S/C29H36N2O4S2/c1-20-7-9-24(10-8-20)28-25-12-16-36-26(25)11-14-31(28)27(32)19-30(13-6-15-35-5)37(33,34)29-22(3)17-21(2)18-23(29)4/h7-10,12,16-18,28H,6,11,13-15,19H2,1-5H3
• InChIKey: IXJUWIAEXSRQKY-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	5.18
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-(3-methoxypropyl)-2,4,6-trimethyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?

The IUPAC name of N-(3-methoxypropyl)-2,4,6-trimethyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (CID 3284073) is N-(3-methoxypropyl)-2,4,6-trimethyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

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

The canonical SMILES for N-(3-methoxypropyl)-2,4,6-trimethyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)S(=O)(=O)c1c(C)cc(C)cc1C.

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

The InChIKey is IXJUWIAEXSRQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4S2/c1-20-7-9-24(10-8-20)28-25-12-16-36-26(25)11-14-31(28)27(32)19-30(13-6-15-35-5)37(33,34)29-22(3)17-21(2)18-23(29)4/h7-10,12,16-18,28H,6,11,13-15,19H2,1-5H3.

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

N-(3-methoxypropyl)-2,4,6-trimethyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 540.75 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxypropyl)-2,4,6-trimethyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 3284073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).