5-amino-7-(4-bromo-3-fluorophenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile

C16H9BrFN3S — CID 122201915

IUPAC5-amino-7-(4-bromo-3-fluorophenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)c(-c2ccc(Br)c(F)c2)c2c1CCS2
InChIInChI=1S/C16H9BrFN3S/c17-12-2-1-8(5-13(12)18)14-11(7-20)15(21)10(6-19)9-3-4-22-16(9)14/h1-2,5H,3-4,21H2
InChIKeyVDLCYYUFIBPQJR-UHFFFAOYSA-N
MW374.24 g/mol
LogP4.23
Rot. Bonds1

About 5-amino-7-(4-bromo-3-fluorophenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile

5-amino-7-(4-bromo-3-fluorophenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile (PubChem CID 122201915) has the molecular formula C16H9BrFN3S and a molecular weight of 374.24 g/mol. Its IUPAC name is 5-amino-7-(4-bromo-3-fluorophenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile.

Molecular Properties

Compound Name5-amino-7-(4-bromo-3-fluorophenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
PubChem CID122201915
Molecular FormulaC16H9BrFN3S
Molecular Weight374.24 g/mol
Exact Mass372.97
IUPAC Name5-amino-7-(4-bromo-3-fluorophenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)c(-c2ccc(Br)c(F)c2)c2c1CCS2
InChIInChI=1S/C16H9BrFN3S/c17-12-2-1-8(5-13(12)18)14-11(7-20)15(21)10(6-19)9-3-4-22-16(9)14/h1-2,5H,3-4,21H2
InChIKeyVDLCYYUFIBPQJR-UHFFFAOYSA-N
XLogP4.23
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-(4-bromo-3-fluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
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6-(4-bromo-3-fluorophenyl)-1,3,5-triazine-2,4-diamine
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5-(4-bromo-3-fluorophenyl)-1H-pyrazole-4-carbonitrile
CID 164945787
2-amino-5-bromo-6-fluoro-1H-indole-3-carbonitrile
CID 156877023
3-amino-2-(4-bromo-3-fluoroanilino)pyridine-4-carbonitrile
CID 82813369
2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 27209471
2-amino-4-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 783110
5-amino-3-(4-bromophenyl)-1-(2,5-difluorophenyl)pyrazole-4-carbonitrile
CID 129248073
5-amino-3-(4-bromophenyl)-1-(3-fluorophenyl)pyrazole-4-carbonitrile
CID 129248129
5-amino-2-(4-methoxyphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
CID 71579727

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-bromo-3-fluorophenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
The IUPAC name of 5-amino-7-(4-bromo-3-fluorophenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile (CID 122201915) is 5-amino-7-(4-bromo-3-fluorophenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile.
What is the SMILES notation for 5-amino-7-(4-bromo-3-fluorophenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
The canonical SMILES for 5-amino-7-(4-bromo-3-fluorophenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile is N#Cc1c(N)c(C#N)c(-c2ccc(Br)c(F)c2)c2c1CCS2.
What is the InChIKey of 5-amino-7-(4-bromo-3-fluorophenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
The InChIKey is VDLCYYUFIBPQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrFN3S/c17-12-2-1-8(5-13(12)18)14-11(7-20)15(21)10(6-19)9-3-4-22-16(9)14/h1-2,5H,3-4,21H2.
What are the key properties of 5-amino-7-(4-bromo-3-fluorophenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile?
5-amino-7-(4-bromo-3-fluorophenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile has a molecular weight of 374.24 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-bromo-3-fluorophenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile is sourced from PubChem (CID 122201915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).