2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane

C13H19FN2S — CID 166534138

IUPAC2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane
SMILESCC1c2c(sc(N)c2C#N)CCC1F.CCC
InChIInChI=1S/C10H11FN2S.C3H8/c1-5-7(11)2-3-8-9(5)6(4-12)10(13)14-8;1-3-2/h5,7H,2-3,13H2,1H3;3H2,1-2H3
InChIKeyDXYZMQDPIWUXFE-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.01
Rot. Bonds

About 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane

2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane (PubChem CID 166534138) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane.

Molecular Properties

Compound Name2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane
PubChem CID166534138
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane
SMILESCC1c2c(sc(N)c2C#N)CCC1F.CCC
InChIInChI=1S/C10H11FN2S.C3H8/c1-5-7(11)2-3-8-9(5)6(4-12)10(13)14-8;1-3-2/h5,7H,2-3,13H2,1H3;3H2,1-2H3
InChIKeyDXYZMQDPIWUXFE-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 170772024
2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 2887397
2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 166533727
2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 620210
(4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168910116
(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate
CID 58152454
2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 601417
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 605976
2-amino-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carbonitrile
CID 153377652
(6R)-2-amino-5-methyl-6-propyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile
CID 122485221
2-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 130239743
N-[1-(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethylidene]-2-[4-methylhexyl(propyl)amino]pyrimidine-4-carboximidamide
CID 176968521

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane?
The IUPAC name of 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane (CID 166534138) is 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane.
What is the SMILES notation for 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane?
The canonical SMILES for 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane is CC1c2c(sc(N)c2C#N)CCC1F.CCC.
What is the InChIKey of 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane?
The InChIKey is DXYZMQDPIWUXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2S.C3H8/c1-5-7(11)2-3-8-9(5)6(4-12)10(13)14-8;1-3-2/h5,7H,2-3,13H2,1H3;3H2,1-2H3.
What are the key properties of 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane?
2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane has a molecular weight of 254.37 g/mol, XLogP of 4.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane is sourced from PubChem (CID 166534138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).