2-amino-3-(3-chloro-4-fluoroanilino)-1-benzothiophene-6-carbonitrile

C15H9ClFN3S — CID 86582784

IUPAC2-amino-3-(3-chloro-4-fluoroanilino)-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2c(Nc3ccc(F)c(Cl)c3)c(N)sc2c1
InChIInChI=1S/C15H9ClFN3S/c16-11-6-9(2-4-12(11)17)20-14-10-3-1-8(7-18)5-13(10)21-15(14)19/h1-6,20H,19H2
InChIKeyJKFCABFGJNFVFW-UHFFFAOYSA-N
MW317.78 g/mol
LogP4.89
Rot. Bonds2

About 2-amino-3-(3-chloro-4-fluoroanilino)-1-benzothiophene-6-carbonitrile

2-amino-3-(3-chloro-4-fluoroanilino)-1-benzothiophene-6-carbonitrile (PubChem CID 86582784) has the molecular formula C15H9ClFN3S and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-amino-3-(3-chloro-4-fluoroanilino)-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name2-amino-3-(3-chloro-4-fluoroanilino)-1-benzothiophene-6-carbonitrile
PubChem CID86582784
Molecular FormulaC15H9ClFN3S
Molecular Weight317.78 g/mol
Exact Mass317.02
IUPAC Name2-amino-3-(3-chloro-4-fluoroanilino)-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2c(Nc3ccc(F)c(Cl)c3)c(N)sc2c1
InChIInChI=1S/C15H9ClFN3S/c16-11-6-9(2-4-12(11)17)20-14-10-3-1-8(7-18)5-13(10)21-15(14)19/h1-6,20H,19H2
InChIKeyJKFCABFGJNFVFW-UHFFFAOYSA-N
XLogP4.89
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-chloro-4-fluoroanilino)-1-benzothiophene-6-carbonitrile?
The IUPAC name of 2-amino-3-(3-chloro-4-fluoroanilino)-1-benzothiophene-6-carbonitrile (CID 86582784) is 2-amino-3-(3-chloro-4-fluoroanilino)-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 2-amino-3-(3-chloro-4-fluoroanilino)-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 2-amino-3-(3-chloro-4-fluoroanilino)-1-benzothiophene-6-carbonitrile is N#Cc1ccc2c(Nc3ccc(F)c(Cl)c3)c(N)sc2c1.
What is the InChIKey of 2-amino-3-(3-chloro-4-fluoroanilino)-1-benzothiophene-6-carbonitrile?
The InChIKey is JKFCABFGJNFVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3S/c16-11-6-9(2-4-12(11)17)20-14-10-3-1-8(7-18)5-13(10)21-15(14)19/h1-6,20H,19H2.
What are the key properties of 2-amino-3-(3-chloro-4-fluoroanilino)-1-benzothiophene-6-carbonitrile?
2-amino-3-(3-chloro-4-fluoroanilino)-1-benzothiophene-6-carbonitrile has a molecular weight of 317.78 g/mol, XLogP of 4.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-chloro-4-fluoroanilino)-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 86582784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).