3-phenyl-2-propan-2-yl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-4-one

C22H17N3OS — CID 144926839

IUPAC3-phenyl-2-propan-2-yl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-4-one
SMILESCC(C)c1nc2cccc(C#Cc3cncs3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H17N3OS/c1-15(2)21-24-19-10-6-7-16(11-12-18-13-23-14-27-18)20(19)22(26)25(21)17-8-4-3-5-9-17/h3-10,13-15H,1-2H3
InChIKeyUAKYVJWUPRVUHH-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.37
Rot. Bonds2

About 3-phenyl-2-propan-2-yl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-4-one

3-phenyl-2-propan-2-yl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-4-one (PubChem CID 144926839) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is 3-phenyl-2-propan-2-yl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-4-one.

Molecular Properties

Compound Name3-phenyl-2-propan-2-yl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-4-one
PubChem CID144926839
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC Name3-phenyl-2-propan-2-yl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-4-one
SMILESCC(C)c1nc2cccc(C#Cc3cncs3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H17N3OS/c1-15(2)21-24-19-10-6-7-16(11-12-18-13-23-14-27-18)20(19)22(26)25(21)17-8-4-3-5-9-17/h3-10,13-15H,1-2H3
InChIKeyUAKYVJWUPRVUHH-UHFFFAOYSA-N
XLogP4.37
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004276
3-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide
CID 118031960
5-but-1-ynyl-2-ethyl-3-phenylquinazolin-4-one
CID 144824418
1-(5-cyano-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90233173
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 118003775
N-[(1S)-1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-2-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]quinazolin-4-one
CID 157158467
7-hydroxy-3-phenyl-2-propan-2-ylquinazolin-4-one
CID 53402974
5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one
CID 144927021
2-amino-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 134299514
tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 152666916
5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-ethyl-3-phenylquinazolin-4-one
CID 123948593
2-(1-amino-2-methylpropyl)-5-bromo-3-phenylquinazolin-4-one;hydrochloride
CID 155191430

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-propan-2-yl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-4-one?
The IUPAC name of 3-phenyl-2-propan-2-yl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-4-one (CID 144926839) is 3-phenyl-2-propan-2-yl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-4-one.
What is the SMILES notation for 3-phenyl-2-propan-2-yl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-4-one?
The canonical SMILES for 3-phenyl-2-propan-2-yl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-4-one is CC(C)c1nc2cccc(C#Cc3cncs3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-propan-2-yl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-4-one?
The InChIKey is UAKYVJWUPRVUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS/c1-15(2)21-24-19-10-6-7-16(11-12-18-13-23-14-27-18)20(19)22(26)25(21)17-8-4-3-5-9-17/h3-10,13-15H,1-2H3.
What are the key properties of 3-phenyl-2-propan-2-yl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-4-one?
3-phenyl-2-propan-2-yl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-4-one has a molecular weight of 371.47 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-propan-2-yl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-4-one is sourced from PubChem (CID 144926839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).