6-[3-(3,4-difluorophenyl)propanoyl]-2-[(2-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

C25H22F2N2O5S — CID 59124748

IUPAC6-[3-(3,4-difluorophenyl)propanoyl]-2-[(2-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESCOc1ccccc1C(=O)Nc1sc2c(c1C(=O)O)CCN(C(=O)CCc1ccc(F)c(F)c1)C2
InChIInChI=1S/C25H22F2N2O5S/c1-34-19-5-3-2-4-15(19)23(31)28-24-22(25(32)33)16-10-11-29(13-20(16)35-24)21(30)9-7-14-6-8-17(26)18(27)12-14/h2-6,8,12H,7,9-11,13H2,1H3,(H,28,31)(H,32,33)
InChIKeyHTSPYBXDURMDJF-UHFFFAOYSA-N
MW500.52 g/mol
LogP4.50
Rot. Bonds7

About 6-[3-(3,4-difluorophenyl)propanoyl]-2-[(2-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

6-[3-(3,4-difluorophenyl)propanoyl]-2-[(2-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 59124748) has the molecular formula C25H22F2N2O5S and a molecular weight of 500.52 g/mol. Its IUPAC name is 6-[3-(3,4-difluorophenyl)propanoyl]-2-[(2-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-(3,4-difluorophenyl)propanoyl]-2-[(2-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID59124748
Molecular FormulaC25H22F2N2O5S
Molecular Weight500.52 g/mol
Exact Mass500.12
IUPAC Name6-[3-(3,4-difluorophenyl)propanoyl]-2-[(2-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESCOc1ccccc1C(=O)Nc1sc2c(c1C(=O)O)CCN(C(=O)CCc1ccc(F)c(F)c1)C2
InChIInChI=1S/C25H22F2N2O5S/c1-34-19-5-3-2-4-15(19)23(31)28-24-22(25(32)33)16-10-11-29(13-20(16)35-24)21(30)9-7-14-6-8-17(26)18(27)12-14/h2-6,8,12H,7,9-11,13H2,1H3,(H,28,31)(H,32,33)
InChIKeyHTSPYBXDURMDJF-UHFFFAOYSA-N
XLogP4.50
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,4-difluorophenyl)propanoyl]-2-[(2-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-(3,4-difluorophenyl)propanoyl]-2-[(2-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (CID 59124748) is 6-[3-(3,4-difluorophenyl)propanoyl]-2-[(2-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-(3,4-difluorophenyl)propanoyl]-2-[(2-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-(3,4-difluorophenyl)propanoyl]-2-[(2-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is COc1ccccc1C(=O)Nc1sc2c(c1C(=O)O)CCN(C(=O)CCc1ccc(F)c(F)c1)C2.
What is the InChIKey of 6-[3-(3,4-difluorophenyl)propanoyl]-2-[(2-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is HTSPYBXDURMDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O5S/c1-34-19-5-3-2-4-15(19)23(31)28-24-22(25(32)33)16-10-11-29(13-20(16)35-24)21(30)9-7-14-6-8-17(26)18(27)12-14/h2-6,8,12H,7,9-11,13H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 6-[3-(3,4-difluorophenyl)propanoyl]-2-[(2-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
6-[3-(3,4-difluorophenyl)propanoyl]-2-[(2-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 500.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,4-difluorophenyl)propanoyl]-2-[(2-methoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 59124748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).