(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile

C15H9N3OS — CID 135454464

IUPAC(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccs1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H9N3OS/c16-9-10(8-11-4-3-7-20-11)14-17-13-6-2-1-5-12(13)15(19)18-14/h1-8H,(H,17,18,19)/b10-8+
InChIKeyMGZTXMKFIGMADG-CSKARUKUSA-N
MW279.32 g/mol
LogP3.05
Rot. Bonds2

About (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile

(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 135454464) has the molecular formula C15H9N3OS and a molecular weight of 279.32 g/mol. Its IUPAC name is (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile
PubChem CID135454464
Molecular FormulaC15H9N3OS
Molecular Weight279.32 g/mol
Exact Mass279.05
IUPAC Name(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccs1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H9N3OS/c16-9-10(8-11-4-3-7-20-11)14-17-13-6-2-1-5-12(13)15(19)18-14/h1-8H,(H,17,18,19)/b10-8+
InChIKeyMGZTXMKFIGMADG-CSKARUKUSA-N
XLogP3.05
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
CID 135508694
(E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135602634
(Z)-3-(2-methyl-1H-indol-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822191
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135473492
(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135651687
(E)-3-(2-chloro-6-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454440
3-(2-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135408202
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
CID 135782234
(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822103

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile (CID 135454464) is (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile is N#C/C(=C\c1cccs1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is MGZTXMKFIGMADG-CSKARUKUSA-N. The full InChI is InChI=1S/C15H9N3OS/c16-9-10(8-11-4-3-7-20-11)14-17-13-6-2-1-5-12(13)15(19)18-14/h1-8H,(H,17,18,19)/b10-8+.
What are the key properties of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile?
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 279.32 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 135454464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).