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

C29H34N2O5S — CID 93169282

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

3-methoxy-N-(3-methoxypropyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 93169282) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is 3-methoxy-N-(3-methoxypropyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-(3-methoxypropyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 93169282
• Molecular Formula: C29H34N2O5S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.22
• IUPAC Name: 3-methoxy-N-(3-methoxypropyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)c1cccc(OC)c1
• InChI: InChI=1S/C29H34N2O5S/c1-21-8-10-23(11-9-21)36-20-26-25-13-17-37-27(25)12-15-31(26)28(32)19-30(14-5-16-34-2)29(33)22-6-4-7-24(18-22)35-3/h4,6-11,13,17-18,26H,5,12,14-16,19-20H2,1-3H3/t26-/m1/s1
• InChIKey: MQASZPNIBRTFAQ-AREMUKBSSA-N
• XLogP: 4.75
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-methoxy-N-(3-methoxypropyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 93169282) is 3-methoxy-N-(3-methoxypropyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

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

The canonical SMILES for 3-methoxy-N-(3-methoxypropyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)c1cccc(OC)c1.

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

The InChIKey is MQASZPNIBRTFAQ-AREMUKBSSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-21-8-10-23(11-9-21)36-20-26-25-13-17-37-27(25)12-15-31(26)28(32)19-30(14-5-16-34-2)29(33)22-6-4-7-24(18-22)35-3/h4,6-11,13,17-18,26H,5,12,14-16,19-20H2,1-3H3/t26-/m1/s1.

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

3-methoxy-N-(3-methoxypropyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 522.67 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-(3-methoxypropyl)-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93169282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).