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

C29H34N2O6S — CID 98423927

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

4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 98423927) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is 4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
• PubChem CID: 98423927
• Molecular Formula: C29H34N2O6S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.21
• IUPAC Name: 4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C29H34N2O6S/c1-34-16-5-14-30(29(33)21-8-10-22(35-2)11-9-21)19-28(32)31-15-12-27-25(13-17-38-27)26(31)20-37-24-7-4-6-23(18-24)36-3/h4,6-11,13,17-18,26H,5,12,14-16,19-20H2,1-3H3/t26-/m1/s1
• InChIKey: YTXCUPAKHHXIRB-AREMUKBSSA-N
• XLogP: 4.45
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (CID 98423927) is 4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

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

The canonical SMILES for 4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)c1ccc(OC)cc1.

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

The InChIKey is YTXCUPAKHHXIRB-AREMUKBSSA-N. The full InChI is InChI=1S/C29H34N2O6S/c1-34-16-5-14-30(29(33)21-8-10-22(35-2)11-9-21)19-28(32)31-15-12-27-25(13-17-38-27)26(31)20-37-24-7-4-6-23(18-24)36-3/h4,6-11,13,17-18,26H,5,12,14-16,19-20H2,1-3H3/t26-/m1/s1.

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

4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 538.67 g/mol, XLogP of 4.45, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 98423927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).