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

C28H31ClN2O5S — CID 46009971

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

N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide (PubChem CID 46009971) has the molecular formula C28H31ClN2O5S and a molecular weight of 543.09 g/mol. Its IUPAC name is N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
• PubChem CID: 46009971
• Molecular Formula: C28H31ClN2O5S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.16
• IUPAC Name: N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C28H31ClN2O5S/c1-34-16-3-14-30(28(33)20-4-8-22(35-2)9-5-20)18-27(32)31-15-12-26-24(13-17-37-26)25(31)19-36-23-10-6-21(29)7-11-23/h4-11,13,17,25H,3,12,14-16,18-19H2,1-2H3
• InChIKey: GLYALRZBFRPUPO-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	5.09
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-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide?

The IUPAC name of N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide (CID 46009971) is N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide.

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

The canonical SMILES for N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)c1ccc(OC)cc1.

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

The InChIKey is GLYALRZBFRPUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O5S/c1-34-16-3-14-30(28(33)20-4-8-22(35-2)9-5-20)18-27(32)31-15-12-26-24(13-17-37-26)25(31)19-36-23-10-6-21(29)7-11-23/h4-11,13,17,25H,3,12,14-16,18-19H2,1-2H3.

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

N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide has a molecular weight of 543.09 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 46009971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).