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

C29H34N2O5S — CID 46010980

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

N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide (PubChem CID 46010980) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide
• PubChem CID: 46010980
• Molecular Formula: C29H34N2O5S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.22
• IUPAC Name: N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1COc1ccccc1OC)C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H34N2O5S/c1-21-9-11-22(12-10-21)29(33)30(15-6-17-34-2)19-28(32)31-16-13-27-23(14-18-37-27)24(31)20-36-26-8-5-4-7-25(26)35-3/h4-5,7-12,14,18,24H,6,13,15-17,19-20H2,1-3H3
• InChIKey: WWIWVUFEMLKEFS-UHFFFAOYSA-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 N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide?

The IUPAC name of N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide (CID 46010980) is N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide.

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

The canonical SMILES for N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide is COCCCN(CC(=O)N1CCc2sccc2C1COc1ccccc1OC)C(=O)c1ccc(C)cc1.

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

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

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

N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide 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 N-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide is sourced from PubChem (CID 46010980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).