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

C27H28Cl2N2O3S — CID 3571707

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

3,4-dichloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 3571707) has the molecular formula C27H28Cl2N2O3S and a molecular weight of 531.51 g/mol. Its IUPAC name is 3,4-dichloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 3571707
• Molecular Formula: C27H28Cl2N2O3S
• Molecular Weight: 531.51 g/mol
• Exact Mass: 530.12
• IUPAC Name: 3,4-dichloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H28Cl2N2O3S/c1-18-4-6-19(7-5-18)26-21-11-15-35-24(21)10-13-31(26)25(32)17-30(12-3-14-34-2)27(33)20-8-9-22(28)23(29)16-20/h4-9,11,15-16,26H,3,10,12-14,17H2,1-2H3
• InChIKey: SKNSKJYOAXFDLD-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3,4-dichloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 3571707) is 3,4-dichloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)C(=O)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is SKNSKJYOAXFDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O3S/c1-18-4-6-19(7-5-18)26-21-11-15-35-24(21)10-13-31(26)25(32)17-30(12-3-14-34-2)27(33)20-8-9-22(28)23(29)16-20/h4-9,11,15-16,26H,3,10,12-14,17H2,1-2H3.

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

3,4-dichloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 531.51 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 3571707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).