N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide

C26H29ClN2O4S2 — CID 46010156

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

N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide (PubChem CID 46010156) has the molecular formula C26H29ClN2O4S2 and a molecular weight of 533.12 g/mol. Its IUPAC name is N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
• PubChem CID: 46010156
• Molecular Formula: C26H29ClN2O4S2
• Molecular Weight: 533.12 g/mol
• Exact Mass: 532.13
• IUPAC Name: N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)c1cccs1
• InChI: InChI=1S/C26H29ClN2O4S2/c1-18-15-19(6-7-21(18)27)33-17-22-20-9-14-35-23(20)8-11-29(22)25(30)16-28(10-4-12-32-2)26(31)24-5-3-13-34-24/h3,5-7,9,13-15,22H,4,8,10-12,16-17H2,1-2H3
• InChIKey: FIHJZSCILRGECI-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.12
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide?

The IUPAC name of N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide (CID 46010156) is N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide.

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

The canonical SMILES for N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide is COCCCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)c1cccs1.

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

The InChIKey is FIHJZSCILRGECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S2/c1-18-15-19(6-7-21(18)27)33-17-22-20-9-14-35-23(20)8-11-29(22)25(30)16-28(10-4-12-32-2)26(31)24-5-3-13-34-24/h3,5-7,9,13-15,22H,4,8,10-12,16-17H2,1-2H3.

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

N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide has a molecular weight of 533.12 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide is sourced from PubChem (CID 46010156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).