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

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

2-[2-hydroxybutyl(3-methoxypropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 46026820) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is 2-[2-hydroxybutyl(3-methoxypropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name	2-[2-hydroxybutyl(3-methoxypropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID	46026820
Molecular Formula	C25H36N2O4S
Molecular Weight	460.64 g/mol
Exact Mass	460.24
IUPAC Name	2-[2-hydroxybutyl(3-methoxypropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILES	CCC(O)CN(CCCOC)CC(=O)N1CCc2sccc2C1COc1ccc(C)cc1
InChI	InChI=1S/C25H36N2O4S/c1-4-20(28)16-26(12-5-14-30-3)17-25(29)27-13-10-24-22(11-15-32-24)23(27)18-31-21-8-6-19(2)7-9-21/h6-9,11,15,20,23,28H,4-5,10,12-14,16-18H2,1-3H3
InChIKey	XFQRBOPEFVRNJL-UHFFFAOYSA-N
XLogP	3.67
TPSA	62.24 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.64
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[2-hydroxybutyl(3-methoxypropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 46026820) is 2-[2-hydroxybutyl(3-methoxypropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

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

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

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

The InChIKey is XFQRBOPEFVRNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4S/c1-4-20(28)16-26(12-5-14-30-3)17-25(29)27-13-10-24-22(11-15-32-24)23(27)18-31-21-8-6-19(2)7-9-21/h6-9,11,15,20,23,28H,4-5,10,12-14,16-18H2,1-3H3.

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

2-[2-hydroxybutyl(3-methoxypropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 460.64 g/mol, XLogP of 3.67, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxybutyl(3-methoxypropyl)amino]-1-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 46026820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).