4-[3-(2-naphthalen-2-yl-2-oxoethoxy)-1-benzothiophene-2-carbonyl]benzonitrile

C28H17NO3S — CID 11155079

IUPAC4-[3-(2-naphthalen-2-yl-2-oxoethoxy)-1-benzothiophene-2-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2sc3ccccc3c2OCC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H17NO3S/c29-16-18-9-11-20(12-10-18)26(31)28-27(23-7-3-4-8-25(23)33-28)32-17-24(30)22-14-13-19-5-1-2-6-21(19)15-22/h1-15H,17H2
InChIKeyJXHZONYXNKLCMD-UHFFFAOYSA-N
MW447.52 g/mol
LogP6.42
Rot. Bonds6

About 4-[3-(2-naphthalen-2-yl-2-oxoethoxy)-1-benzothiophene-2-carbonyl]benzonitrile

4-[3-(2-naphthalen-2-yl-2-oxoethoxy)-1-benzothiophene-2-carbonyl]benzonitrile (PubChem CID 11155079) has the molecular formula C28H17NO3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 4-[3-(2-naphthalen-2-yl-2-oxoethoxy)-1-benzothiophene-2-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-naphthalen-2-yl-2-oxoethoxy)-1-benzothiophene-2-carbonyl]benzonitrile
PubChem CID11155079
Molecular FormulaC28H17NO3S
Molecular Weight447.52 g/mol
Exact Mass447.09
IUPAC Name4-[3-(2-naphthalen-2-yl-2-oxoethoxy)-1-benzothiophene-2-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2sc3ccccc3c2OCC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H17NO3S/c29-16-18-9-11-20(12-10-18)26(31)28-27(23-7-3-4-8-25(23)33-28)32-17-24(30)22-14-13-19-5-1-2-6-21(19)15-22/h1-15H,17H2
InChIKeyJXHZONYXNKLCMD-UHFFFAOYSA-N
XLogP6.42
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-naphthalen-2-yl-2-oxoethoxy)-1-benzothiophene-2-carbonyl]benzonitrile?
The IUPAC name of 4-[3-(2-naphthalen-2-yl-2-oxoethoxy)-1-benzothiophene-2-carbonyl]benzonitrile (CID 11155079) is 4-[3-(2-naphthalen-2-yl-2-oxoethoxy)-1-benzothiophene-2-carbonyl]benzonitrile.
What is the SMILES notation for 4-[3-(2-naphthalen-2-yl-2-oxoethoxy)-1-benzothiophene-2-carbonyl]benzonitrile?
The canonical SMILES for 4-[3-(2-naphthalen-2-yl-2-oxoethoxy)-1-benzothiophene-2-carbonyl]benzonitrile is N#Cc1ccc(C(=O)c2sc3ccccc3c2OCC(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-[3-(2-naphthalen-2-yl-2-oxoethoxy)-1-benzothiophene-2-carbonyl]benzonitrile?
The InChIKey is JXHZONYXNKLCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17NO3S/c29-16-18-9-11-20(12-10-18)26(31)28-27(23-7-3-4-8-25(23)33-28)32-17-24(30)22-14-13-19-5-1-2-6-21(19)15-22/h1-15H,17H2.
What are the key properties of 4-[3-(2-naphthalen-2-yl-2-oxoethoxy)-1-benzothiophene-2-carbonyl]benzonitrile?
4-[3-(2-naphthalen-2-yl-2-oxoethoxy)-1-benzothiophene-2-carbonyl]benzonitrile has a molecular weight of 447.52 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-naphthalen-2-yl-2-oxoethoxy)-1-benzothiophene-2-carbonyl]benzonitrile is sourced from PubChem (CID 11155079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).