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

C29H32N2O5S — CID 93169212

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

N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93169212) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(4-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-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 93169212
• Molecular Formula: C29H32N2O5S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.20
• IUPAC Name: N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H32N2O5S/c1-4-20(3)31(29(33)21-7-10-25-26(15-21)36-18-35-25)16-28(32)30-13-11-27-23(12-14-37-27)24(30)17-34-22-8-5-19(2)6-9-22/h5-10,12,14-15,20,24H,4,11,13,16-18H2,1-3H3/t20-,24-/m1/s1
• InChIKey: HTHCEUJTHUBEMU-HYBUGGRVSA-N
• XLogP: 5.23
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(4-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-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 93169212) is N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(4-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-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(4-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-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)c1ccc2c(c1)OCO2.

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

The InChIKey is HTHCEUJTHUBEMU-HYBUGGRVSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-4-20(3)31(29(33)21-7-10-25-26(15-21)36-18-35-25)16-28(32)30-13-11-27-23(12-14-37-27)24(30)17-34-22-8-5-19(2)6-9-22/h5-10,12,14-15,20,24H,4,11,13,16-18H2,1-3H3/t20-,24-/m1/s1.

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

N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(4-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 520.65 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(4-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 93169212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).