3-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-2-carboxylic acid

C12H9F2NO4S2 — CID 43171711

IUPAC3-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-2-carboxylic acid
SMILESO=C(Nc1ccsc1C(=O)O)c1ccc(CSC(F)F)o1
InChIInChI=1S/C12H9F2NO4S2/c13-12(14)21-5-6-1-2-8(19-6)10(16)15-7-3-4-20-9(7)11(17)18/h1-4,12H,5H2,(H,15,16)(H,17,18)
InChIKeyMXCDOZNSVRSDNX-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.75
Rot. Bonds6

About 3-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-2-carboxylic acid

3-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 43171711) has the molecular formula C12H9F2NO4S2 and a molecular weight of 333.34 g/mol. Its IUPAC name is 3-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-2-carboxylic acid
PubChem CID43171711
Molecular FormulaC12H9F2NO4S2
Molecular Weight333.34 g/mol
Exact Mass332.99
IUPAC Name3-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-2-carboxylic acid
SMILESO=C(Nc1ccsc1C(=O)O)c1ccc(CSC(F)F)o1
InChIInChI=1S/C12H9F2NO4S2/c13-12(14)21-5-6-1-2-8(19-6)10(16)15-7-3-4-20-9(7)11(17)18/h1-4,12H,5H2,(H,15,16)(H,17,18)
InChIKeyMXCDOZNSVRSDNX-UHFFFAOYSA-N
XLogP3.75
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-2-carboxylic acid (CID 43171711) is 3-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-2-carboxylic acid is O=C(Nc1ccsc1C(=O)O)c1ccc(CSC(F)F)o1.
What is the InChIKey of 3-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-2-carboxylic acid?
The InChIKey is MXCDOZNSVRSDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO4S2/c13-12(14)21-5-6-1-2-8(19-6)10(16)15-7-3-4-20-9(7)11(17)18/h1-4,12H,5H2,(H,15,16)(H,17,18).
What are the key properties of 3-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-2-carboxylic acid?
3-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43171711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).