5-[1-(difluoromethyl)cyclopropyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid

C12H9F2NO3S — CID 177196354

IUPAC5-[1-(difluoromethyl)cyclopropyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid
SMILESO=C(O)c1cn(C2(C(F)F)CC2)c(=O)c2ccsc12
InChIInChI=1S/C12H9F2NO3S/c13-11(14)12(2-3-12)15-5-7(10(17)18)8-6(9(15)16)1-4-19-8/h1,4-5,11H,2-3H2,(H,17,18)
InChIKeyGSSCNUCJVTZILZ-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.52
Rot. Bonds3

About 5-[1-(difluoromethyl)cyclopropyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid

5-[1-(difluoromethyl)cyclopropyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid (PubChem CID 177196354) has the molecular formula C12H9F2NO3S and a molecular weight of 285.27 g/mol. Its IUPAC name is 5-[1-(difluoromethyl)cyclopropyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name5-[1-(difluoromethyl)cyclopropyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid
PubChem CID177196354
Molecular FormulaC12H9F2NO3S
Molecular Weight285.27 g/mol
Exact Mass285.03
IUPAC Name5-[1-(difluoromethyl)cyclopropyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid
SMILESO=C(O)c1cn(C2(C(F)F)CC2)c(=O)c2ccsc12
InChIInChI=1S/C12H9F2NO3S/c13-11(14)12(2-3-12)15-5-7(10(17)18)8-6(9(15)16)1-4-19-8/h1,4-5,11H,2-3H2,(H,17,18)
InChIKeyGSSCNUCJVTZILZ-UHFFFAOYSA-N
XLogP2.52
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(difluoromethyl)cyclopropyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid?
The IUPAC name of 5-[1-(difluoromethyl)cyclopropyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid (CID 177196354) is 5-[1-(difluoromethyl)cyclopropyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid.
What is the SMILES notation for 5-[1-(difluoromethyl)cyclopropyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid?
The canonical SMILES for 5-[1-(difluoromethyl)cyclopropyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid is O=C(O)c1cn(C2(C(F)F)CC2)c(=O)c2ccsc12.
What is the InChIKey of 5-[1-(difluoromethyl)cyclopropyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid?
The InChIKey is GSSCNUCJVTZILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3S/c13-11(14)12(2-3-12)15-5-7(10(17)18)8-6(9(15)16)1-4-19-8/h1,4-5,11H,2-3H2,(H,17,18).
What are the key properties of 5-[1-(difluoromethyl)cyclopropyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid?
5-[1-(difluoromethyl)cyclopropyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid has a molecular weight of 285.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(difluoromethyl)cyclopropyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid is sourced from PubChem (CID 177196354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).