N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

C29H32N2O5S — CID 46010831

About N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide

N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 46010831) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 46010831
• Molecular Formula: C29H32N2O5S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.20
• IUPAC Name: N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1cccc(OCC2c3ccsc3CCN2C(=O)CN(CC2CCCO2)C(=O)c2ccccc2)c1
• InChI: InChI=1S/C29H32N2O5S/c1-34-22-9-5-10-23(17-22)36-20-26-25-13-16-37-27(25)12-14-31(26)28(32)19-30(18-24-11-6-15-35-24)29(33)21-7-3-2-4-8-21/h2-5,7-10,13,16-17,24,26H,6,11-12,14-15,18-20H2,1H3
• InChIKey: IUWXCAMZBBOATL-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (CID 46010831) is N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is COc1cccc(OCC2c3ccsc3CCN2C(=O)CN(CC2CCCO2)C(=O)c2ccccc2)c1.

What is the InChIKey of N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is IUWXCAMZBBOATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-34-22-9-5-10-23(17-22)36-20-26-25-13-16-37-27(25)12-14-31(26)28(32)19-30(18-24-11-6-15-35-24)29(33)21-7-3-2-4-8-21/h2-5,7-10,13,16-17,24,26H,6,11-12,14-15,18-20H2,1H3.

What are the key properties of N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide?

N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 520.65 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 46010831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).