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

C28H29FN2O5S — CID 93169703

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

N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93169703) has the molecular formula C28H29FN2O5S and a molecular weight of 524.61 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 93169703
• Molecular Formula: C28H29FN2O5S
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.18
• IUPAC Name: N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)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]1COc1ccccc1F)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H29FN2O5S/c1-3-18(2)31(28(33)19-8-9-24-25(14-19)36-17-35-24)15-27(32)30-12-10-26-20(11-13-37-26)22(30)16-34-23-7-5-4-6-21(23)29/h4-9,11,13-14,18,22H,3,10,12,15-17H2,1-2H3/t18-,22+/m0/s1
• InChIKey: XURFDXZVVRQHCY-PGRDOPGGSA-N
• XLogP: 5.06
• 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	524.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 93169703) is N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)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-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)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]1COc1ccccc1F)C(=O)c1ccc2c(c1)OCO2.

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

The InChIKey is XURFDXZVVRQHCY-PGRDOPGGSA-N. The full InChI is InChI=1S/C28H29FN2O5S/c1-3-18(2)31(28(33)19-8-9-24-25(14-19)36-17-35-24)15-27(32)30-12-10-26-20(11-13-37-26)22(30)16-34-23-7-5-4-6-21(23)29/h4-9,11,13-14,18,22H,3,10,12,15-17H2,1-2H3/t18-,22+/m0/s1.

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

N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 524.61 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93169703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).