N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]dodecanamide

C31H44N2O3S — CID 3624994

About N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]dodecanamide

N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]dodecanamide (PubChem CID 3624994) has the molecular formula C31H44N2O3S and a molecular weight of 524.77 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]dodecanamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]dodecanamide
• PubChem CID: 3624994
• Molecular Formula: C31H44N2O3S
• Molecular Weight: 524.77 g/mol
• Exact Mass: 524.31
• IUPAC Name: N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]dodecanamide
• SMILES: CCCCCCCCCCCC(=O)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)C1CC1
• InChI: InChI=1S/C31H44N2O3S/c1-3-4-5-6-7-8-9-10-11-12-29(34)33(25-15-16-25)23-30(35)32-21-19-28-27(20-22-37-28)31(32)24-13-17-26(36-2)18-14-24/h13-14,17-18,20,22,25,31H,3-12,15-16,19,21,23H2,1-2H3
• InChIKey: RMIXJFFJAFKUMZ-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.77
LogP ≤ 5	7.14
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-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]dodecanamide?

The IUPAC name of N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]dodecanamide (CID 3624994) is N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]dodecanamide.

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

The canonical SMILES for N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]dodecanamide is CCCCCCCCCCCC(=O)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)C1CC1.

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

The InChIKey is RMIXJFFJAFKUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O3S/c1-3-4-5-6-7-8-9-10-11-12-29(34)33(25-15-16-25)23-30(35)32-21-19-28-27(20-22-37-28)31(32)24-13-17-26(36-2)18-14-24/h13-14,17-18,20,22,25,31H,3-12,15-16,19,21,23H2,1-2H3.

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

N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]dodecanamide has a molecular weight of 524.77 g/mol, XLogP of 7.14, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]dodecanamide is sourced from PubChem (CID 3624994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).