2,4-diamino-5,7-difluoro-1-benzothiophene-3-carbonitrile

C9H5F2N3S — CID 167257849

IUPAC2,4-diamino-5,7-difluoro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c(F)cc(F)c(N)c12
InChIInChI=1S/C9H5F2N3S/c10-4-1-5(11)8-6(7(4)13)3(2-12)9(14)15-8/h1H,13-14H2
InChIKeyNNSATLLRWTZHKK-UHFFFAOYSA-N
MW225.22 g/mol
LogP2.22
Rot. Bonds

About 2,4-diamino-5,7-difluoro-1-benzothiophene-3-carbonitrile

2,4-diamino-5,7-difluoro-1-benzothiophene-3-carbonitrile (PubChem CID 167257849) has the molecular formula C9H5F2N3S and a molecular weight of 225.22 g/mol. Its IUPAC name is 2,4-diamino-5,7-difluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-5,7-difluoro-1-benzothiophene-3-carbonitrile
PubChem CID167257849
Molecular FormulaC9H5F2N3S
Molecular Weight225.22 g/mol
Exact Mass225.02
IUPAC Name2,4-diamino-5,7-difluoro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c(F)cc(F)c(N)c12
InChIInChI=1S/C9H5F2N3S/c10-4-1-5(11)8-6(7(4)13)3(2-12)9(14)15-8/h1H,13-14H2
InChIKeyNNSATLLRWTZHKK-UHFFFAOYSA-N
XLogP2.22
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5,7-difluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2,4-diamino-5,7-difluoro-1-benzothiophene-3-carbonitrile (CID 167257849) is 2,4-diamino-5,7-difluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2,4-diamino-5,7-difluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2,4-diamino-5,7-difluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)cc(F)c(N)c12.
What is the InChIKey of 2,4-diamino-5,7-difluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is NNSATLLRWTZHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2N3S/c10-4-1-5(11)8-6(7(4)13)3(2-12)9(14)15-8/h1H,13-14H2.
What are the key properties of 2,4-diamino-5,7-difluoro-1-benzothiophene-3-carbonitrile?
2,4-diamino-5,7-difluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 225.22 g/mol, XLogP of 2.22, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5,7-difluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 167257849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).