N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide

C26H30N2O6S — CID 93167713

About N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide

N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide (PubChem CID 93167713) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide
• PubChem CID: 93167713
• Molecular Formula: C26H30N2O6S
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.18
• IUPAC Name: N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)c1ccco1
• InChI: InChI=1S/C26H30N2O6S/c1-31-13-5-11-27(26(30)23-8-4-14-33-23)17-25(29)28-12-9-24-21(10-15-35-24)22(28)18-34-20-7-3-6-19(16-20)32-2/h3-4,6-8,10,14-16,22H,5,9,11-13,17-18H2,1-2H3/t22-/m1/s1
• InChIKey: CQMZHRNLTQBKAX-JOCHJYFZSA-N
• XLogP: 4.03
• TPSA: 81.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide?

The IUPAC name of N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide (CID 93167713) is N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide.

What is the SMILES notation for N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide?

The canonical SMILES for N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide is COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)c1ccco1.

What is the InChIKey of N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide?

The InChIKey is CQMZHRNLTQBKAX-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-31-13-5-11-27(26(30)23-8-4-14-33-23)17-25(29)28-12-9-24-21(10-15-35-24)22(28)18-34-20-7-3-6-19(16-20)32-2/h3-4,6-8,10,14-16,22H,5,9,11-13,17-18H2,1-2H3/t22-/m1/s1.

What are the key properties of N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide?

N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide is sourced from PubChem (CID 93167713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).