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

C27H32N2O6S2 — CID 98423900

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

4-methoxy-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 98423900) has the molecular formula C27H32N2O6S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 4-methoxy-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methoxy-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 98423900
• Molecular Formula: C27H32N2O6S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.17
• IUPAC Name: 4-methoxy-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: COCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C27H32N2O6S2/c1-20-6-4-5-7-25(20)35-19-24-23-13-17-36-26(23)12-14-29(24)27(30)18-28(15-16-33-2)37(31,32)22-10-8-21(34-3)9-11-22/h4-11,13,17,24H,12,14-16,18-19H2,1-3H3/t24-/m1/s1
• InChIKey: ZGVYWYLPYBQDDB-XMMPIXPASA-N
• XLogP: 3.91
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-methoxy-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (CID 98423900) is 4-methoxy-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

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

The canonical SMILES for 4-methoxy-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is COCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)S(=O)(=O)c1ccc(OC)cc1.

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

The InChIKey is ZGVYWYLPYBQDDB-XMMPIXPASA-N. The full InChI is InChI=1S/C27H32N2O6S2/c1-20-6-4-5-7-25(20)35-19-24-23-13-17-36-26(23)12-14-29(24)27(30)18-28(15-16-33-2)37(31,32)22-10-8-21(34-3)9-11-22/h4-11,13,17,24H,12,14-16,18-19H2,1-3H3/t24-/m1/s1.

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

4-methoxy-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 544.70 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-(2-methoxyethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 98423900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).