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

C28H37ClN2O3S — CID 3897945

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

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-cyclopentyl-N-(3-ethoxypropyl)propanamide (PubChem CID 3897945) has the molecular formula C28H37ClN2O3S and a molecular weight of 517.14 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-cyclopentyl-N-(3-ethoxypropyl)propanamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-cyclopentyl-N-(3-ethoxypropyl)propanamide
• PubChem CID: 3897945
• Molecular Formula: C28H37ClN2O3S
• Molecular Weight: 517.14 g/mol
• Exact Mass: 516.22
• IUPAC Name: N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-cyclopentyl-N-(3-ethoxypropyl)propanamide
• SMILES: CCOCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)CCC1CCCC1
• InChI: InChI=1S/C28H37ClN2O3S/c1-2-34-18-5-16-30(26(32)13-8-21-6-3-4-7-21)20-27(33)31-17-14-25-24(15-19-35-25)28(31)22-9-11-23(29)12-10-22/h9-12,15,19,21,28H,2-8,13-14,16-18,20H2,1H3
• InChIKey: QFSAEELZEAUYRC-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.14
LogP ≤ 5	6.10
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]-3-cyclopentyl-N-(3-ethoxypropyl)propanamide?

The IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-cyclopentyl-N-(3-ethoxypropyl)propanamide (CID 3897945) is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-cyclopentyl-N-(3-ethoxypropyl)propanamide.

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

The canonical SMILES for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-cyclopentyl-N-(3-ethoxypropyl)propanamide is CCOCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)CCC1CCCC1.

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

The InChIKey is QFSAEELZEAUYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O3S/c1-2-34-18-5-16-30(26(32)13-8-21-6-3-4-7-21)20-27(33)31-17-14-25-24(15-19-35-25)28(31)22-9-11-23(29)12-10-22/h9-12,15,19,21,28H,2-8,13-14,16-18,20H2,1H3.

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

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-cyclopentyl-N-(3-ethoxypropyl)propanamide has a molecular weight of 517.14 g/mol, XLogP of 6.10, 11 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]-3-cyclopentyl-N-(3-ethoxypropyl)propanamide is sourced from PubChem (CID 3897945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).