N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide

C29H33ClN2O3S — CID 4035836

About N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide (PubChem CID 4035836) has the molecular formula C29H33ClN2O3S and a molecular weight of 525.11 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide
• PubChem CID: 4035836
• Molecular Formula: C29H33ClN2O3S
• Molecular Weight: 525.11 g/mol
• Exact Mass: 524.19
• IUPAC Name: N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide
• SMILES: CCOCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)c1ccc(CC)cc1
• InChI: InChI=1S/C29H33ClN2O3S/c1-3-21-6-8-23(9-7-21)29(34)31(16-5-18-35-4-2)20-27(33)32-17-14-26-25(15-19-36-26)28(32)22-10-12-24(30)13-11-22/h6-13,15,19,28H,3-5,14,16-18,20H2,1-2H3
• InChIKey: ZCWLMGXMVFIHDC-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.11
LogP ≤ 5	6.01
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 N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide?

The IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide (CID 4035836) is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide.

What is the SMILES notation for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide?

The canonical SMILES for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide is CCOCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)c1ccc(CC)cc1.

What is the InChIKey of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide?

The InChIKey is ZCWLMGXMVFIHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O3S/c1-3-21-6-8-23(9-7-21)29(34)31(16-5-18-35-4-2)20-27(33)32-17-14-26-25(15-19-36-26)28(32)22-10-12-24(30)13-11-22/h6-13,15,19,28H,3-5,14,16-18,20H2,1-2H3.

What are the key properties of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide?

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide has a molecular weight of 525.11 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide is sourced from PubChem (CID 4035836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).