3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile

C14H14BrN3OS — CID 7896375

IUPAC3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
SMILESCCCn1c(SCCC#N)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C14H14BrN3OS/c1-2-7-18-13(19)11-9-10(15)4-5-12(11)17-14(18)20-8-3-6-16/h4-5,9H,2-3,7-8H2,1H3
InChIKeyYOLLNDWSLGHOPR-UHFFFAOYSA-N
MW352.26 g/mol
LogP3.57
Rot. Bonds5

About 3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile

3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile (PubChem CID 7896375) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is 3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
PubChem CID7896375
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
SMILESCCCn1c(SCCC#N)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C14H14BrN3OS/c1-2-7-18-13(19)11-9-10(15)4-5-12(11)17-14(18)20-8-3-6-16/h4-5,9H,2-3,7-8H2,1H3
InChIKeyYOLLNDWSLGHOPR-UHFFFAOYSA-N
XLogP3.57
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one
CID 2981657
3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 31649172
3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide
CID 56521716
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42984932
6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 38930447
6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 46624081
3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 8833695
5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile
CID 112783579
methyl (2S)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoate
CID 7896376
2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-propylacetamide
CID 2499104
6-bromo-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one
CID 39976926
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
CID 46825133

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile?
The IUPAC name of 3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile (CID 7896375) is 3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile.
What is the SMILES notation for 3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile?
The canonical SMILES for 3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile is CCCn1c(SCCC#N)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile?
The InChIKey is YOLLNDWSLGHOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c1-2-7-18-13(19)11-9-10(15)4-5-12(11)17-14(18)20-8-3-6-16/h4-5,9H,2-3,7-8H2,1H3.
What are the key properties of 3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile?
3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile has a molecular weight of 352.26 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile is sourced from PubChem (CID 7896375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).