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

C29H31FN2O5S — CID 98371789

About N-[2-[(4S)-4-[(2-fluorophenoxy)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-[(4S)-4-[(2-fluorophenoxy)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 98371789) has the molecular formula C29H31FN2O5S and a molecular weight of 538.64 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(2-fluorophenoxy)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-[(4S)-4-[(2-fluorophenoxy)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: 98371789
• Molecular Formula: C29H31FN2O5S
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.19
• IUPAC Name: N-[2-[(4S)-4-[(2-fluorophenoxy)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]1COc1ccccc1F)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H31FN2O5S/c1-3-19(2)15-31(29(34)20-8-9-25-26(14-20)37-18-36-25)16-28(33)32-12-10-27-21(11-13-38-27)23(32)17-35-24-7-5-4-6-22(24)30/h4-9,11,13-14,19,23H,3,10,12,15-18H2,1-2H3/t19-,23-/m1/s1
• InChIKey: VVZQPMNRDVNFRG-AUSIDOKSSA-N
• XLogP: 5.31
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-[(2-fluorophenoxy)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-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]-1,3-benzodioxole-5-carboxamide (CID 98371789) is N-[2-[(4S)-4-[(2-fluorophenoxy)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-[(4S)-4-[(2-fluorophenoxy)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-[(4S)-4-[(2-fluorophenoxy)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]1COc1ccccc1F)C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[(4S)-4-[(2-fluorophenoxy)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 VVZQPMNRDVNFRG-AUSIDOKSSA-N. The full InChI is InChI=1S/C29H31FN2O5S/c1-3-19(2)15-31(29(34)20-8-9-25-26(14-20)37-18-36-25)16-28(33)32-12-10-27-21(11-13-38-27)23(32)17-35-24-7-5-4-6-22(24)30/h4-9,11,13-14,19,23H,3,10,12,15-18H2,1-2H3/t19-,23-/m1/s1.

What are the key properties of N-[2-[(4S)-4-[(2-fluorophenoxy)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-[(4S)-4-[(2-fluorophenoxy)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 538.64 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S)-4-[(2-fluorophenoxy)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 98371789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).