1-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone

C23H31ClN2O4S — CID 46026885

About 1-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone

1-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone (PubChem CID 46026885) has the molecular formula C23H31ClN2O4S and a molecular weight of 467.03 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone
• PubChem CID: 46026885
• Molecular Formula: C23H31ClN2O4S
• Molecular Weight: 467.03 g/mol
• Exact Mass: 466.17
• IUPAC Name: 1-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone
• SMILES: CCC(O)CN(CCOC)CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1
• InChI: InChI=1S/C23H31ClN2O4S/c1-3-18(27)14-25(11-12-29-2)15-23(28)26-10-8-22-20(9-13-31-22)21(26)16-30-19-6-4-17(24)5-7-19/h4-7,9,13,18,21,27H,3,8,10-12,14-16H2,1-2H3
• InChIKey: WTIUQBGGYRVVRG-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.03
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone?

The IUPAC name of 1-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone (CID 46026885) is 1-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone.

What is the SMILES notation for 1-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone?

The canonical SMILES for 1-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone is CCC(O)CN(CCOC)CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1.

What is the InChIKey of 1-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone?

The InChIKey is WTIUQBGGYRVVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O4S/c1-3-18(27)14-25(11-12-29-2)15-23(28)26-10-8-22-20(9-13-31-22)21(26)16-30-19-6-4-17(24)5-7-19/h4-7,9,13,18,21,27H,3,8,10-12,14-16H2,1-2H3.

What are the key properties of 1-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone?

1-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone has a molecular weight of 467.03 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-hydroxybutyl(2-methoxyethyl)amino]ethanone is sourced from PubChem (CID 46026885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).