2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C12H13FN2S — CID 170772024

IUPAC2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC=C(C)C1c2c(sc(N)c2C#N)CCC1F
InChIInChI=1S/C12H13FN2S/c1-6(2)10-8(13)3-4-9-11(10)7(5-14)12(15)16-9/h8,10H,1,3-4,15H2,2H3
InChIKeyBTTVZVAZUPCGLF-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.15
Rot. Bonds1

About 2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 170772024) has the molecular formula C12H13FN2S and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID170772024
Molecular FormulaC12H13FN2S
Molecular Weight236.31 g/mol
Exact Mass236.08
IUPAC Name2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC=C(C)C1c2c(sc(N)c2C#N)CCC1F
InChIInChI=1S/C12H13FN2S/c1-6(2)10-8(13)3-4-9-11(10)7(5-14)12(15)16-9/h8,10H,1,3-4,15H2,2H3
InChIKeyBTTVZVAZUPCGLF-UHFFFAOYSA-N
XLogP3.15
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane
CID 166534138
2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 620210
2-amino-4-butan-2-yl-7,7-difluoro-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 166533727
2-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 130239743
2-amino-7-fluoro-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile;ethane
CID 170572072
(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-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 2887397
2-amino-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carbonitrile
CID 153377652
2-amino-6-tert-butyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 913228
2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile
CID 29016369

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 170772024) is 2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is C=C(C)C1c2c(sc(N)c2C#N)CCC1F.
What is the InChIKey of 2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is BTTVZVAZUPCGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S/c1-6(2)10-8(13)3-4-9-11(10)7(5-14)12(15)16-9/h8,10H,1,3-4,15H2,2H3.
What are the key properties of 2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-amino-5-fluoro-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 236.31 g/mol, XLogP of 3.15, 1 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-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170772024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).