2-[4-[[6-(1-benzothiophen-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile

C24H16N4S — CID 118341850

IUPAC2-[4-[[6-(1-benzothiophen-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ncnc3ccc(-c4cc5ccccc5s4)cc23)cc1
InChIInChI=1S/C24H16N4S/c25-12-11-16-5-8-19(9-6-16)28-24-20-13-18(7-10-21(20)26-15-27-24)23-14-17-3-1-2-4-22(17)29-23/h1-10,13-15H,11H2,(H,26,27,28)
InChIKeyKLFOFPXQRGKQMG-UHFFFAOYSA-N
MW392.49 g/mol
LogP6.32
Rot. Bonds4

About 2-[4-[[6-(1-benzothiophen-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile

2-[4-[[6-(1-benzothiophen-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile (PubChem CID 118341850) has the molecular formula C24H16N4S and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-[4-[[6-(1-benzothiophen-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[6-(1-benzothiophen-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile
PubChem CID118341850
Molecular FormulaC24H16N4S
Molecular Weight392.49 g/mol
Exact Mass392.11
IUPAC Name2-[4-[[6-(1-benzothiophen-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ncnc3ccc(-c4cc5ccccc5s4)cc23)cc1
InChIInChI=1S/C24H16N4S/c25-12-11-16-5-8-19(9-6-16)28-24-20-13-18(7-10-21(20)26-15-27-24)23-14-17-3-1-2-4-22(17)29-23/h1-10,13-15H,11H2,(H,26,27,28)
InChIKeyKLFOFPXQRGKQMG-UHFFFAOYSA-N
XLogP6.32
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.49
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(1-benzothiophen-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[6-(1-benzothiophen-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile (CID 118341850) is 2-[4-[[6-(1-benzothiophen-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[6-(1-benzothiophen-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[6-(1-benzothiophen-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile is N#CCc1ccc(Nc2ncnc3ccc(-c4cc5ccccc5s4)cc23)cc1.
What is the InChIKey of 2-[4-[[6-(1-benzothiophen-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile?
The InChIKey is KLFOFPXQRGKQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4S/c25-12-11-16-5-8-19(9-6-16)28-24-20-13-18(7-10-21(20)26-15-27-24)23-14-17-3-1-2-4-22(17)29-23/h1-10,13-15H,11H2,(H,26,27,28).
What are the key properties of 2-[4-[[6-(1-benzothiophen-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile?
2-[4-[[6-(1-benzothiophen-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile has a molecular weight of 392.49 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(1-benzothiophen-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 118341850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).