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

C10H11FN2S — CID 164878785

IUPAC2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC1c2c(sc(N)c2C#N)CCC1F
InChIInChI=1S/C10H11FN2S/c1-5-7(11)2-3-8-9(5)6(4-12)10(13)14-8/h5,7H,2-3,13H2,1H3
InChIKeyAKANLBCKWIGUJL-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.59
Rot. Bonds

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

2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 164878785) has the molecular formula C10H11FN2S and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID164878785
Molecular FormulaC10H11FN2S
Molecular Weight210.28 g/mol
Exact Mass210.06
IUPAC Name2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC1c2c(sc(N)c2C#N)CCC1F
InChIInChI=1S/C10H11FN2S/c1-5-7(11)2-3-8-9(5)6(4-12)10(13)14-8/h5,7H,2-3,13H2,1H3
InChIKeyAKANLBCKWIGUJL-UHFFFAOYSA-N
XLogP2.59
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile
CID 78382
2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 591762
2-Amino-4,4-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 79841256
2-amino-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile
CID 601417
2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 591744
2-Amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile
CID 591807
2-amino-4H,5H,6H,7H,8H-cyclohepta(b)thiophene-3-carbonitrile
CID 605976
2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 616417
2-Amino-4,5,6,7-tetrahydro-6-propylbenzo[b]thiophene-3-carbonitrile
CID 2887397
2-Amino-4-ethyl-5-methyl-3-thiophenecarbonitrile
CID 4611800
2-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)guanidine;hydrochloride
CID 145962173
2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 12342316

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 164878785) is 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC1c2c(sc(N)c2C#N)CCC1F.
What is the InChIKey of 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is AKANLBCKWIGUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2S/c1-5-7(11)2-3-8-9(5)6(4-12)10(13)14-8/h5,7H,2-3,13H2,1H3.
What are the key properties of 2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 210.28 g/mol, XLogP of 2.59, 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 is sourced from PubChem (CID 164878785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).