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

C32H34N2O3S — CID 4544000

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

N-(3-ethoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide (PubChem CID 4544000) has the molecular formula C32H34N2O3S and a molecular weight of 526.70 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-ethoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide
• PubChem CID: 4544000
• Molecular Formula: C32H34N2O3S
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.23
• IUPAC Name: N-(3-ethoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide
• SMILES: CCOCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)C(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C32H34N2O3S/c1-3-37-19-6-17-33(32(36)27-14-13-24-7-4-5-8-26(24)21-27)22-30(35)34-18-15-29-28(16-20-38-29)31(34)25-11-9-23(2)10-12-25/h4-5,7-14,16,20-21,31H,3,6,15,17-19,22H2,1-2H3
• InChIKey: RSHIBGUVZCHHKC-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	6.25
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-(3-ethoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide?

The IUPAC name of N-(3-ethoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide (CID 4544000) is N-(3-ethoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide.

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

The canonical SMILES for N-(3-ethoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide is CCOCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)C(=O)c1ccc2ccccc2c1.

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

The InChIKey is RSHIBGUVZCHHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O3S/c1-3-37-19-6-17-33(32(36)27-14-13-24-7-4-5-8-26(24)21-27)22-30(35)34-18-15-29-28(16-20-38-29)31(34)25-11-9-23(2)10-12-25/h4-5,7-14,16,20-21,31H,3,6,15,17-19,22H2,1-2H3.

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

N-(3-ethoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide has a molecular weight of 526.70 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 4544000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).