2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane

C14H17FN2S — CID 170771650

IUPAC2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane
SMILESCC.CC(C)c1c(F)ccc2sc(N)c(C#N)c12
InChIInChI=1S/C12H11FN2S.C2H6/c1-6(2)10-8(13)3-4-9-11(10)7(5-14)12(15)16-9;1-2/h3-4,6H,15H2,1-2H3;1-2H3
InChIKeyHUJPGFFRUNUPPL-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.64
Rot. Bonds1

About 2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane

2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane (PubChem CID 170771650) has the molecular formula C14H17FN2S and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane.

Molecular Properties

Compound Name2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane
PubChem CID170771650
Molecular FormulaC14H17FN2S
Molecular Weight264.37 g/mol
Exact Mass264.11
IUPAC Name2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane
SMILESCC.CC(C)c1c(F)ccc2sc(N)c(C#N)c12
InChIInChI=1S/C12H11FN2S.C2H6/c1-6(2)10-8(13)3-4-9-11(10)7(5-14)12(15)16-9;1-2/h3-4,6H,15H2,1-2H3;1-2H3
InChIKeyHUJPGFFRUNUPPL-UHFFFAOYSA-N
XLogP4.64
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane?
The IUPAC name of 2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane (CID 170771650) is 2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane.
What is the SMILES notation for 2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane?
The canonical SMILES for 2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane is CC.CC(C)c1c(F)ccc2sc(N)c(C#N)c12.
What is the InChIKey of 2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane?
The InChIKey is HUJPGFFRUNUPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2S.C2H6/c1-6(2)10-8(13)3-4-9-11(10)7(5-14)12(15)16-9;1-2/h3-4,6H,15H2,1-2H3;1-2H3.
What are the key properties of 2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane?
2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane has a molecular weight of 264.37 g/mol, XLogP of 4.64, 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-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane is sourced from PubChem (CID 170771650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).