2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane

C15H22F2N2S — CID 168995727

IUPAC2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane
SMILESCC.CC(C)C1(C)CCC(F)(F)c2sc(N)c(C#N)c21
InChIInChI=1S/C13H16F2N2S.C2H6/c1-7(2)12(3)4-5-13(14,15)10-9(12)8(6-16)11(17)18-10;1-2/h7H,4-5,17H2,1-3H3;1-2H3
InChIKeyZSFNUCGMWPYKHS-UHFFFAOYSA-N
MW300.42 g/mol
LogP5.03
Rot. Bonds1

About 2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane

2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane (PubChem CID 168995727) has the molecular formula C15H22F2N2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane.

Molecular Properties

Compound Name2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane
PubChem CID168995727
Molecular FormulaC15H22F2N2S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane
SMILESCC.CC(C)C1(C)CCC(F)(F)c2sc(N)c(C#N)c21
InChIInChI=1S/C13H16F2N2S.C2H6/c1-7(2)12(3)4-5-13(14,15)10-9(12)8(6-16)11(17)18-10;1-2/h7H,4-5,17H2,1-3H3;1-2H3
InChIKeyZSFNUCGMWPYKHS-UHFFFAOYSA-N
XLogP5.03
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.42
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-methyl-4-propan-2-yl-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile
CID 176926389
2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 166533727
2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane
CID 170572072
2-amino-4,4-di(propan-2-yl)-6,8-dihydro-5H-thieno[2,3-c]oxepine-3-carbonitrile
CID 170601945
2-amino-4,4-di(propan-2-yl)-7H-1-benzothiophene-3-carbonitrile
CID 176926802
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-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 130239743
2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile
CID 176921061
2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile
CID 29016369
2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane
CID 170771650
ethyl 2-amino-3-cyano-4,7-dimethyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate
CID 162494835
2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile
CID 146170627

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane?
The IUPAC name of 2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane (CID 168995727) is 2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane.
What is the SMILES notation for 2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane?
The canonical SMILES for 2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane is CC.CC(C)C1(C)CCC(F)(F)c2sc(N)c(C#N)c21.
What is the InChIKey of 2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane?
The InChIKey is ZSFNUCGMWPYKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2S.C2H6/c1-7(2)12(3)4-5-13(14,15)10-9(12)8(6-16)11(17)18-10;1-2/h7H,4-5,17H2,1-3H3;1-2H3.
What are the key properties of 2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane?
2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane has a molecular weight of 300.42 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-difluoro-4-methyl-4-propan-2-yl-5,6-dihydro-1-benzothiophene-3-carbonitrile;ethane is sourced from PubChem (CID 168995727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).