[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate

C24H17N3O3 — CID 135560860

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1-c1ccccc1C#N)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C24H17N3O3/c1-15(22-26-21-13-7-6-12-20(21)23(28)27-22)30-24(29)19-11-5-4-10-18(19)17-9-3-2-8-16(17)14-25/h2-13,15H,1H3,(H,26,27,28)/t15-/m0/s1
InChIKeyMPYIFVCIMRLZTA-HNNXBMFYSA-N
MW395.42 g/mol
LogP4.38
Rot. Bonds4

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate (PubChem CID 135560860) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate
PubChem CID135560860
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1-c1ccccc1C#N)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C24H17N3O3/c1-15(22-26-21-13-7-6-12-20(21)23(28)27-22)30-24(29)19-11-5-4-10-18(19)17-9-3-2-8-16(17)14-25/h2-13,15H,1H3,(H,26,27,28)/t15-/m0/s1
InChIKeyMPYIFVCIMRLZTA-HNNXBMFYSA-N
XLogP4.38
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate
CID 135890278
1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate
CID 135906623
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
2-[1-(4-oxo-3H-quinazolin-2-yl)ethoxy]benzonitrile
CID 135675763
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 135928214
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 135720306
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 135582910
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 135780900
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135745903
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-methoxybenzoate
CID 135582870

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate (CID 135560860) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate is C[C@H](OC(=O)c1ccccc1-c1ccccc1C#N)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate?
The InChIKey is MPYIFVCIMRLZTA-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H17N3O3/c1-15(22-26-21-13-7-6-12-20(21)23(28)27-22)30-24(29)19-11-5-4-10-18(19)17-9-3-2-8-16(17)14-25/h2-13,15H,1H3,(H,26,27,28)/t15-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate has a molecular weight of 395.42 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 135560860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).