3-(1-benzothiophen-5-ylamino)-5-fluorobenzonitrile

C15H9FN2S — CID 102816658

IUPAC3-(1-benzothiophen-5-ylamino)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Nc2ccc3sccc3c2)c1
InChIInChI=1S/C15H9FN2S/c16-12-5-10(9-17)6-14(8-12)18-13-1-2-15-11(7-13)3-4-19-15/h1-8,18H
InChIKeyTZWPSMNQNWDALZ-UHFFFAOYSA-N
MW268.32 g/mol
LogP4.66
Rot. Bonds2

About 3-(1-benzothiophen-5-ylamino)-5-fluorobenzonitrile

3-(1-benzothiophen-5-ylamino)-5-fluorobenzonitrile (PubChem CID 102816658) has the molecular formula C15H9FN2S and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(1-benzothiophen-5-ylamino)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(1-benzothiophen-5-ylamino)-5-fluorobenzonitrile
PubChem CID102816658
Molecular FormulaC15H9FN2S
Molecular Weight268.32 g/mol
Exact Mass268.05
IUPAC Name3-(1-benzothiophen-5-ylamino)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Nc2ccc3sccc3c2)c1
InChIInChI=1S/C15H9FN2S/c16-12-5-10(9-17)6-14(8-12)18-13-1-2-15-11(7-13)3-4-19-15/h1-8,18H
InChIKeyTZWPSMNQNWDALZ-UHFFFAOYSA-N
XLogP4.66
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-5-ylamino)-5-fluorobenzonitrile?
The IUPAC name of 3-(1-benzothiophen-5-ylamino)-5-fluorobenzonitrile (CID 102816658) is 3-(1-benzothiophen-5-ylamino)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(1-benzothiophen-5-ylamino)-5-fluorobenzonitrile?
The canonical SMILES for 3-(1-benzothiophen-5-ylamino)-5-fluorobenzonitrile is N#Cc1cc(F)cc(Nc2ccc3sccc3c2)c1.
What is the InChIKey of 3-(1-benzothiophen-5-ylamino)-5-fluorobenzonitrile?
The InChIKey is TZWPSMNQNWDALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2S/c16-12-5-10(9-17)6-14(8-12)18-13-1-2-15-11(7-13)3-4-19-15/h1-8,18H.
What are the key properties of 3-(1-benzothiophen-5-ylamino)-5-fluorobenzonitrile?
3-(1-benzothiophen-5-ylamino)-5-fluorobenzonitrile has a molecular weight of 268.32 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-5-ylamino)-5-fluorobenzonitrile is sourced from PubChem (CID 102816658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).