N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C31H36N2O5S — CID 98280890

About N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 98280890) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 98280890
• Molecular Formula: C31H36N2O5S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.23
• IUPAC Name: N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H36N2O5S/c1-20(2)16-32(31(35)23-7-10-27-28(15-23)38-19-37-27)17-30(34)33-13-11-29-25(12-14-39-29)26(33)18-36-24-8-5-22(6-9-24)21(3)4/h5-10,12,14-15,20-21,26H,11,13,16-19H2,1-4H3/t26-/m0/s1
• InChIKey: AVNOWKCXVWFVSP-SANMLTNESA-N
• XLogP: 5.90
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 98280890) is N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-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-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide is CC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)c1ccc2c(c1)OCO2.

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

The InChIKey is AVNOWKCXVWFVSP-SANMLTNESA-N. The full InChI is InChI=1S/C31H36N2O5S/c1-20(2)16-32(31(35)23-7-10-27-28(15-23)38-19-37-27)17-30(34)33-13-11-29-25(12-14-39-29)26(33)18-36-24-8-5-22(6-9-24)21(3)4/h5-10,12,14-15,20-21,26H,11,13,16-19H2,1-4H3/t26-/m0/s1.

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

N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 548.71 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 98280890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).