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

C24H31ClN2O4S — CID 46009894

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

N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-methylbutanamide (PubChem CID 46009894) has the molecular formula C24H31ClN2O4S and a molecular weight of 479.04 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-methoxyethyl)-3-methylbutanamide.

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-methoxyethyl)-3-methylbutanamide
• PubChem CID: 46009894
• Molecular Formula: C24H31ClN2O4S
• Molecular Weight: 479.04 g/mol
• Exact Mass: 478.17
• IUPAC Name: N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-methylbutanamide
• SMILES: COCCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)CC(C)C
• InChI: InChI=1S/C24H31ClN2O4S/c1-17(2)14-23(28)26(11-12-30-3)15-24(29)27-10-8-22-20(9-13-32-22)21(27)16-31-19-6-4-18(25)5-7-19/h4-7,9,13,17,21H,8,10-12,14-16H2,1-3H3
• InChIKey: YNQHTEMZVUNHRB-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.04
LogP ≤ 5	4.43
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-methoxyethyl)-3-methylbutanamide?

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-methoxyethyl)-3-methylbutanamide (CID 46009894) is N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-methylbutanamide.

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-methoxyethyl)-3-methylbutanamide?

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-methoxyethyl)-3-methylbutanamide is COCCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)CC(C)C.

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-methoxyethyl)-3-methylbutanamide?

The InChIKey is YNQHTEMZVUNHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O4S/c1-17(2)14-23(28)26(11-12-30-3)15-24(29)27-10-8-22-20(9-13-32-22)21(27)16-31-19-6-4-18(25)5-7-19/h4-7,9,13,17,21H,8,10-12,14-16H2,1-3H3.

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-methoxyethyl)-3-methylbutanamide?

N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-methylbutanamide has a molecular weight of 479.04 g/mol, XLogP of 4.43, 10 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-methoxyethyl)-3-methylbutanamide is sourced from PubChem (CID 46009894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).