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

C28H25NO3S — CID 11351535

IUPAC4-[3-[2-(1-adamantyl)-2-oxoethoxy]-1-benzothiophene-2-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2sc3ccccc3c2OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H25NO3S/c29-15-17-5-7-21(8-6-17)25(31)27-26(22-3-1-2-4-23(22)33-27)32-16-24(30)28-12-18-9-19(13-28)11-20(10-18)14-28/h1-8,18-20H,9-14,16H2
InChIKeyBNKXXLBPMCFBGR-UHFFFAOYSA-N
MW455.58 g/mol
LogP6.17
Rot. Bonds6

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

4-[3-[2-(1-adamantyl)-2-oxoethoxy]-1-benzothiophene-2-carbonyl]benzonitrile (PubChem CID 11351535) has the molecular formula C28H25NO3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-[3-[2-(1-adamantyl)-2-oxoethoxy]-1-benzothiophene-2-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(1-adamantyl)-2-oxoethoxy]-1-benzothiophene-2-carbonyl]benzonitrile
PubChem CID11351535
Molecular FormulaC28H25NO3S
Molecular Weight455.58 g/mol
Exact Mass455.16
IUPAC Name4-[3-[2-(1-adamantyl)-2-oxoethoxy]-1-benzothiophene-2-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)c2sc3ccccc3c2OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H25NO3S/c29-15-17-5-7-21(8-6-17)25(31)27-26(22-3-1-2-4-23(22)33-27)32-16-24(30)28-12-18-9-19(13-28)11-20(10-18)14-28/h1-8,18-20H,9-14,16H2
InChIKeyBNKXXLBPMCFBGR-UHFFFAOYSA-N
XLogP6.17
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(1-adamantyl)-2-oxoethoxy]-1-benzothiophene-2-carbonyl]benzonitrile?
The IUPAC name of 4-[3-[2-(1-adamantyl)-2-oxoethoxy]-1-benzothiophene-2-carbonyl]benzonitrile (CID 11351535) is 4-[3-[2-(1-adamantyl)-2-oxoethoxy]-1-benzothiophene-2-carbonyl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(1-adamantyl)-2-oxoethoxy]-1-benzothiophene-2-carbonyl]benzonitrile?
The canonical SMILES for 4-[3-[2-(1-adamantyl)-2-oxoethoxy]-1-benzothiophene-2-carbonyl]benzonitrile is N#Cc1ccc(C(=O)c2sc3ccccc3c2OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-[3-[2-(1-adamantyl)-2-oxoethoxy]-1-benzothiophene-2-carbonyl]benzonitrile?
The InChIKey is BNKXXLBPMCFBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3S/c29-15-17-5-7-21(8-6-17)25(31)27-26(22-3-1-2-4-23(22)33-27)32-16-24(30)28-12-18-9-19(13-28)11-20(10-18)14-28/h1-8,18-20H,9-14,16H2.
What are the key properties of 4-[3-[2-(1-adamantyl)-2-oxoethoxy]-1-benzothiophene-2-carbonyl]benzonitrile?
4-[3-[2-(1-adamantyl)-2-oxoethoxy]-1-benzothiophene-2-carbonyl]benzonitrile has a molecular weight of 455.58 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(1-adamantyl)-2-oxoethoxy]-1-benzothiophene-2-carbonyl]benzonitrile is sourced from PubChem (CID 11351535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).