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

C29H36N2O4S2 — CID 46013053

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

4-methyl-N-(2-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 46013053) has the molecular formula C29H36N2O4S2 and a molecular weight of 540.75 g/mol. Its IUPAC name is 4-methyl-N-(2-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methyl-N-(2-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 46013053
• Molecular Formula: C29H36N2O4S2
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.21
• IUPAC Name: 4-methyl-N-(2-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: CCC(C)CN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H36N2O4S2/c1-5-21(2)18-30(37(33,34)25-12-8-23(4)9-13-25)19-29(32)31-16-14-28-26(15-17-36-28)27(31)20-35-24-10-6-22(3)7-11-24/h6-13,15,17,21,27H,5,14,16,18-20H2,1-4H3
• InChIKey: CDMQPRNYBPIRMK-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-(2-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (CID 46013053) is 4-methyl-N-(2-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

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

The canonical SMILES for 4-methyl-N-(2-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is CCC(C)CN(CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is CDMQPRNYBPIRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4S2/c1-5-21(2)18-30(37(33,34)25-12-8-23(4)9-13-25)19-29(32)31-16-14-28-26(15-17-36-28)27(31)20-35-24-10-6-22(3)7-11-24/h6-13,15,17,21,27H,5,14,16,18-20H2,1-4H3.

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

4-methyl-N-(2-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-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 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-(2-methylbutyl)-N-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 46013053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).