2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-fluoro-1-benzothiophene-3-carbonitrile

C19H17FN2O2S — CID 102585383

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-fluoro-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(CCNc2sc3cc(F)ccc3c2C#N)cc1OC
InChIInChI=1S/C19H17FN2O2S/c1-23-16-6-3-12(9-17(16)24-2)7-8-22-19-15(11-21)14-5-4-13(20)10-18(14)25-19/h3-6,9-10,22H,7-8H2,1-2H3
InChIKeyHJTGEMDIMYKXLZ-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.58
Rot. Bonds6

About 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-fluoro-1-benzothiophene-3-carbonitrile

2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 102585383) has the molecular formula C19H17FN2O2S and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID102585383
Molecular FormulaC19H17FN2O2S
Molecular Weight356.42 g/mol
Exact Mass356.10
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-fluoro-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(CCNc2sc3cc(F)ccc3c2C#N)cc1OC
InChIInChI=1S/C19H17FN2O2S/c1-23-16-6-3-12(9-17(16)24-2)7-8-22-19-15(11-21)14-5-4-13(20)10-18(14)25-19/h3-6,9-10,22H,7-8H2,1-2H3
InChIKeyHJTGEMDIMYKXLZ-UHFFFAOYSA-N
XLogP4.58
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-fluoro-1-benzothiophene-3-carbonitrile (CID 102585383) is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-fluoro-1-benzothiophene-3-carbonitrile is COc1ccc(CCNc2sc3cc(F)ccc3c2C#N)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is HJTGEMDIMYKXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2S/c1-23-16-6-3-12(9-17(16)24-2)7-8-22-19-15(11-21)14-5-4-13(20)10-18(14)25-19/h3-6,9-10,22H,7-8H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-fluoro-1-benzothiophene-3-carbonitrile?
2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 356.42 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 102585383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).