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

C28H29FN2O5S — CID 93170141

About N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(3-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-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93170141) 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-[(4R)-4-[(3-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-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 93170141
• Molecular Formula: C28H29FN2O5S
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.18
• IUPAC Name: N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(3-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]1COc1cccc(F)c1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H29FN2O5S/c1-3-18(2)31(28(33)19-7-8-24-25(13-19)36-17-35-24)15-27(32)30-11-9-26-22(10-12-37-26)23(30)16-34-21-6-4-5-20(29)14-21/h4-8,10,12-14,18,23H,3,9,11,15-17H2,1-2H3/t18-,23-/m0/s1
• InChIKey: ZFTXKCAVIZXTBQ-MBSDFSHPSA-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-[(4R)-4-[(3-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-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 93170141) is N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(3-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-[(4R)-4-[(3-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-[(4R)-4-[(3-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]1COc1cccc(F)c1)C(=O)c1ccc2c(c1)OCO2.

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

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

What are the key properties of N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-[(3-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-[(4R)-4-[(3-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-[(4R)-4-[(3-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 93170141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).