2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane

C13H19FN2S — CID 170572072

IUPAC2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane
SMILESCC.CC1(C)CCC(F)c2sc(N)c(C#N)c21
InChIInChI=1S/C11H13FN2S.C2H6/c1-11(2)4-3-7(12)9-8(11)6(5-13)10(14)15-9;1-2/h7H,3-4,14H2,1-2H3;1-2H3
InChIKeyLOBCABFENMQZTP-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.31
Rot. Bonds

About 2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane

2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane (PubChem CID 170572072) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane.

Molecular Properties

Compound Name2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane
PubChem CID170572072
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane
SMILESCC.CC1(C)CCC(F)c2sc(N)c(C#N)c21
InChIInChI=1S/C11H13FN2S.C2H6/c1-11(2)4-3-7(12)9-8(11)6(5-13)10(14)15-9;1-2/h7H,3-4,14H2,1-2H3;1-2H3
InChIKeyLOBCABFENMQZTP-UHFFFAOYSA-N
XLogP4.31
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane
CID 168995727
ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate
CID 162494835
8-amino-1'-propan-2-ylspiro[9-thiatricyclo[4.3.0.02,4]nona-1(6),7-diene-5,3'-azetidine]-7-carbonitrile
CID 176637083
2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 166533727
2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile
CID 176926389
2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 170772024
2-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 130239743
2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile
CID 170601945
2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile
CID 29016369
2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane
CID 166534138
ethane;2,4,5,5-tetramethyl-6,7-dihydrocyclopenta[b]pyridine-3-carbonitrile
CID 177024346
2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile
CID 176926802

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane?
The IUPAC name of 2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane (CID 170572072) is 2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane.
What is the SMILES notation for 2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane?
The canonical SMILES for 2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane is CC.CC1(C)CCC(F)c2sc(N)c(C#N)c21.
What is the InChIKey of 2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane?
The InChIKey is LOBCABFENMQZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2S.C2H6/c1-11(2)4-3-7(12)9-8(11)6(5-13)10(14)15-9;1-2/h7H,3-4,14H2,1-2H3;1-2H3.
What are the key properties of 2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane?
2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane has a molecular weight of 254.37 g/mol, XLogP of 4.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane is sourced from PubChem (CID 170572072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).