4-(1-benzothiophen-5-ylamino)-2,3-difluorobenzonitrile

C15H8F2N2S — CID 107933910

IUPAC4-(1-benzothiophen-5-ylamino)-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc3sccc3c2)c(F)c1F
InChIInChI=1S/C15H8F2N2S/c16-14-10(8-18)1-3-12(15(14)17)19-11-2-4-13-9(7-11)5-6-20-13/h1-7,19H
InChIKeyJBBXEQJYRVUNIX-UHFFFAOYSA-N
MW286.31 g/mol
LogP4.79
Rot. Bonds2

About 4-(1-benzothiophen-5-ylamino)-2,3-difluorobenzonitrile

4-(1-benzothiophen-5-ylamino)-2,3-difluorobenzonitrile (PubChem CID 107933910) has the molecular formula C15H8F2N2S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-(1-benzothiophen-5-ylamino)-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-(1-benzothiophen-5-ylamino)-2,3-difluorobenzonitrile
PubChem CID107933910
Molecular FormulaC15H8F2N2S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name4-(1-benzothiophen-5-ylamino)-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc3sccc3c2)c(F)c1F
InChIInChI=1S/C15H8F2N2S/c16-14-10(8-18)1-3-12(15(14)17)19-11-2-4-13-9(7-11)5-6-20-13/h1-7,19H
InChIKeyJBBXEQJYRVUNIX-UHFFFAOYSA-N
XLogP4.79
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-5-ylamino)-2,3-difluorobenzonitrile?
The IUPAC name of 4-(1-benzothiophen-5-ylamino)-2,3-difluorobenzonitrile (CID 107933910) is 4-(1-benzothiophen-5-ylamino)-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-(1-benzothiophen-5-ylamino)-2,3-difluorobenzonitrile?
The canonical SMILES for 4-(1-benzothiophen-5-ylamino)-2,3-difluorobenzonitrile is N#Cc1ccc(Nc2ccc3sccc3c2)c(F)c1F.
What is the InChIKey of 4-(1-benzothiophen-5-ylamino)-2,3-difluorobenzonitrile?
The InChIKey is JBBXEQJYRVUNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F2N2S/c16-14-10(8-18)1-3-12(15(14)17)19-11-2-4-13-9(7-11)5-6-20-13/h1-7,19H.
What are the key properties of 4-(1-benzothiophen-5-ylamino)-2,3-difluorobenzonitrile?
4-(1-benzothiophen-5-ylamino)-2,3-difluorobenzonitrile has a molecular weight of 286.31 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-5-ylamino)-2,3-difluorobenzonitrile is sourced from PubChem (CID 107933910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).