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

C31H36N2O5S — CID 98371777

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

N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 98371777) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 98371777
• Molecular Formula: C31H36N2O5S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.23
• IUPAC Name: N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H36N2O5S/c1-5-20(2)16-32(31(35)23-7-9-27-28(15-23)38-19-37-27)17-30(34)33-12-10-29-24(11-13-39-29)25(33)18-36-26-8-6-21(3)14-22(26)4/h6-9,11,13-15,20,25H,5,10,12,16-19H2,1-4H3/t20-,25+/m1/s1
• InChIKey: IGVQHLTZDHFNSC-NLFFAJNJSA-N
• XLogP: 5.79
• 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	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]-1,3-benzodioxole-5-carboxamide (CID 98371777) is N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]-1,3-benzodioxole-5-carboxamide is CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)c1ccc2c(c1)OCO2.

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

The InChIKey is IGVQHLTZDHFNSC-NLFFAJNJSA-N. The full InChI is InChI=1S/C31H36N2O5S/c1-5-20(2)16-32(31(35)23-7-9-27-28(15-23)38-19-37-27)17-30(34)33-12-10-29-24(11-13-39-29)25(33)18-36-26-8-6-21(3)14-22(26)4/h6-9,11,13-15,20,25H,5,10,12,16-19H2,1-4H3/t20-,25+/m1/s1.

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

N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 548.71 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 98371777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).