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

C25H27ClN2O3S2 — CID 46009876

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

N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide (PubChem CID 46009876) has the molecular formula C25H27ClN2O3S2 and a molecular weight of 503.09 g/mol. Its IUPAC name is N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide
• PubChem CID: 46009876
• Molecular Formula: C25H27ClN2O3S2
• Molecular Weight: 503.09 g/mol
• Exact Mass: 502.12
• IUPAC Name: N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide
• SMILES: CC(C)CN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)c1cccs1
• InChI: InChI=1S/C25H27ClN2O3S2/c1-17(2)14-27(25(30)23-4-3-12-32-23)15-24(29)28-11-9-22-20(10-13-33-22)21(28)16-31-19-7-5-18(26)6-8-19/h3-8,10,12-13,17,21H,9,11,14-16H2,1-2H3
• InChIKey: BLEHFAQZUFNVIM-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.09
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide (CID 46009876) is N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide.

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

The canonical SMILES for N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide is CC(C)CN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)c1cccs1.

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

The InChIKey is BLEHFAQZUFNVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3S2/c1-17(2)14-27(25(30)23-4-3-12-32-23)15-24(29)28-11-9-22-20(10-13-33-22)21(28)16-31-19-7-5-18(26)6-8-19/h3-8,10,12-13,17,21H,9,11,14-16H2,1-2H3.

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

N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide has a molecular weight of 503.09 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 46009876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).