2-amino-7-fluoro-4-(8-fluoro-2,4-dimethoxyquinazolin-7-yl)-1-benzothiophene-3-carbonitrile;ethane

C23H24F2N4O2S — CID 168976620

IUPAC2-amino-7-fluoro-4-(8-fluoro-2,4-dimethoxyquinazolin-7-yl)-1-benzothiophene-3-carbonitrile;ethane
SMILESCC.CC.COc1nc(OC)c2ccc(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
InChIInChI=1S/C19H12F2N4O2S.2C2H6/c1-26-18-10-4-3-9(14(21)15(10)24-19(25-18)27-2)8-5-6-12(20)16-13(8)11(7-22)17(23)28-16;2*1-2/h3-6H,23H2,1-2H3;2*1-2H3
InChIKeySTYOOOCYDNJVLW-UHFFFAOYSA-N
MW458.53 g/mol
LogP6.31
Rot. Bonds3

About 2-amino-7-fluoro-4-(8-fluoro-2,4-dimethoxyquinazolin-7-yl)-1-benzothiophene-3-carbonitrile;ethane

2-amino-7-fluoro-4-(8-fluoro-2,4-dimethoxyquinazolin-7-yl)-1-benzothiophene-3-carbonitrile;ethane (PubChem CID 168976620) has the molecular formula C23H24F2N4O2S and a molecular weight of 458.53 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-(8-fluoro-2,4-dimethoxyquinazolin-7-yl)-1-benzothiophene-3-carbonitrile;ethane.

Molecular Properties

Compound Name2-amino-7-fluoro-4-(8-fluoro-2,4-dimethoxyquinazolin-7-yl)-1-benzothiophene-3-carbonitrile;ethane
PubChem CID168976620
Molecular FormulaC23H24F2N4O2S
Molecular Weight458.53 g/mol
Exact Mass458.16
IUPAC Name2-amino-7-fluoro-4-(8-fluoro-2,4-dimethoxyquinazolin-7-yl)-1-benzothiophene-3-carbonitrile;ethane
SMILESCC.CC.COc1nc(OC)c2ccc(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
InChIInChI=1S/C19H12F2N4O2S.2C2H6/c1-26-18-10-4-3-9(14(21)15(10)24-19(25-18)27-2)8-5-6-12(20)16-13(8)11(7-22)17(23)28-16;2*1-2/h3-6H,23H2,1-2H3;2*1-2H3
InChIKeySTYOOOCYDNJVLW-UHFFFAOYSA-N
XLogP6.31
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-[4-(azetidin-1-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170767685
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[[(2S,3R)-2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 166489094
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170766544
2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170766878
2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 168995718
tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167239420
2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
CID 169182373
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(2-methylpyrrolidin-3-yl)oxypyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 168976523
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170594069
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(1-propanoylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170766648
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-thiomorpholin-4-yl-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767493
2-amino-4-[2-ethoxy-8-fluoro-4-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 166489486

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-(8-fluoro-2,4-dimethoxyquinazolin-7-yl)-1-benzothiophene-3-carbonitrile;ethane?
The IUPAC name of 2-amino-7-fluoro-4-(8-fluoro-2,4-dimethoxyquinazolin-7-yl)-1-benzothiophene-3-carbonitrile;ethane (CID 168976620) is 2-amino-7-fluoro-4-(8-fluoro-2,4-dimethoxyquinazolin-7-yl)-1-benzothiophene-3-carbonitrile;ethane.
What is the SMILES notation for 2-amino-7-fluoro-4-(8-fluoro-2,4-dimethoxyquinazolin-7-yl)-1-benzothiophene-3-carbonitrile;ethane?
The canonical SMILES for 2-amino-7-fluoro-4-(8-fluoro-2,4-dimethoxyquinazolin-7-yl)-1-benzothiophene-3-carbonitrile;ethane is CC.CC.COc1nc(OC)c2ccc(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.
What is the InChIKey of 2-amino-7-fluoro-4-(8-fluoro-2,4-dimethoxyquinazolin-7-yl)-1-benzothiophene-3-carbonitrile;ethane?
The InChIKey is STYOOOCYDNJVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N4O2S.2C2H6/c1-26-18-10-4-3-9(14(21)15(10)24-19(25-18)27-2)8-5-6-12(20)16-13(8)11(7-22)17(23)28-16;2*1-2/h3-6H,23H2,1-2H3;2*1-2H3.
What are the key properties of 2-amino-7-fluoro-4-(8-fluoro-2,4-dimethoxyquinazolin-7-yl)-1-benzothiophene-3-carbonitrile;ethane?
2-amino-7-fluoro-4-(8-fluoro-2,4-dimethoxyquinazolin-7-yl)-1-benzothiophene-3-carbonitrile;ethane has a molecular weight of 458.53 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-fluoro-4-(8-fluoro-2,4-dimethoxyquinazolin-7-yl)-1-benzothiophene-3-carbonitrile;ethane is sourced from PubChem (CID 168976620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).