N-(2-methoxyethyl)-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C28H30N2O6S — CID 46012297

About N-(2-methoxyethyl)-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-(2-methoxyethyl)-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46012297) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 46012297
• Molecular Formula: C28H30N2O6S
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.18
• IUPAC Name: N-(2-methoxyethyl)-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: COCCN(CC(=O)N1CCc2sccc2C1COc1ccccc1C)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30N2O6S/c1-19-5-3-4-6-23(19)34-17-22-21-10-14-37-26(21)9-11-30(22)27(31)16-29(12-13-33-2)28(32)20-7-8-24-25(15-20)36-18-35-24/h3-8,10,14-15,22H,9,11-13,16-18H2,1-2H3
• InChIKey: ZZPDAKMETVDCIX-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-(2-methoxyethyl)-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 46012297) is N-(2-methoxyethyl)-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-(2-methoxyethyl)-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-(2-methoxyethyl)-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is COCCN(CC(=O)N1CCc2sccc2C1COc1ccccc1C)C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-(2-methoxyethyl)-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is ZZPDAKMETVDCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6S/c1-19-5-3-4-6-23(19)34-17-22-21-10-14-37-26(21)9-11-30(22)27(31)16-29(12-13-33-2)28(32)20-7-8-24-25(15-20)36-18-35-24/h3-8,10,14-15,22H,9,11-13,16-18H2,1-2H3.

What are the key properties of N-(2-methoxyethyl)-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

N-(2-methoxyethyl)-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 522.62 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46012297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).