N-(2-methoxyethyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C27H28N2O6S — CID 46011259

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

N-(2-methoxyethyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46011259) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 46011259
• Molecular Formula: C27H28N2O6S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.17
• IUPAC Name: N-(2-methoxyethyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: COCCN(CC(=O)N1CCc2sccc2C1COc1ccccc1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H28N2O6S/c1-32-13-12-28(27(31)19-7-8-23-24(15-19)35-18-34-23)16-26(30)29-11-9-25-21(10-14-36-25)22(29)17-33-20-5-3-2-4-6-20/h2-8,10,14-15,22H,9,11-13,16-18H2,1H3
• InChIKey: ZAFRIHKMEYVGNX-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2-methoxyethyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 46011259) is N-(2-methoxyethyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for N-(2-methoxyethyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide is COCCN(CC(=O)N1CCc2sccc2C1COc1ccccc1)C(=O)c1ccc2c(c1)OCO2.

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

The InChIKey is ZAFRIHKMEYVGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-32-13-12-28(27(31)19-7-8-23-24(15-19)35-18-34-23)16-26(30)29-11-9-25-21(10-14-36-25)22(29)17-33-20-5-3-2-4-6-20/h2-8,10,14-15,22H,9,11-13,16-18H2,1H3.

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

N-(2-methoxyethyl)-N-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 3.77, 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-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46011259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).