4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile

C11H8F2N2O2S — CID 107933930

IUPAC4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(NC2C=CS(=O)(=O)C2)c(F)c1F
InChIInChI=1S/C11H8F2N2O2S/c12-10-7(5-14)1-2-9(11(10)13)15-8-3-4-18(16,17)6-8/h1-4,8,15H,6H2
InChIKeyAKOAVOGXJUTXOR-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.56
Rot. Bonds2

About 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile

4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile (PubChem CID 107933930) has the molecular formula C11H8F2N2O2S and a molecular weight of 270.26 g/mol. Its IUPAC name is 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile
PubChem CID107933930
Molecular FormulaC11H8F2N2O2S
Molecular Weight270.26 g/mol
Exact Mass270.03
IUPAC Name4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(NC2C=CS(=O)(=O)C2)c(F)c1F
InChIInChI=1S/C11H8F2N2O2S/c12-10-7(5-14)1-2-9(11(10)13)15-8-3-4-18(16,17)6-8/h1-4,8,15H,6H2
InChIKeyAKOAVOGXJUTXOR-UHFFFAOYSA-N
XLogP1.56
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile?
The IUPAC name of 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile (CID 107933930) is 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile?
The canonical SMILES for 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile is N#Cc1ccc(NC2C=CS(=O)(=O)C2)c(F)c1F.
What is the InChIKey of 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile?
The InChIKey is AKOAVOGXJUTXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O2S/c12-10-7(5-14)1-2-9(11(10)13)15-8-3-4-18(16,17)6-8/h1-4,8,15H,6H2.
What are the key properties of 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile?
4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile has a molecular weight of 270.26 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile is sourced from PubChem (CID 107933930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).