4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline

C15H9ClF2N2S — CID 5305312

IUPAC4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline
SMILESFc1cc(Cl)c(CSc2ncnc3ccccc23)cc1F
InChIInChI=1S/C15H9ClF2N2S/c16-11-6-13(18)12(17)5-9(11)7-21-15-10-3-1-2-4-14(10)19-8-20-15/h1-6,8H,7H2
InChIKeyWDHDNXBLEKSVJI-UHFFFAOYSA-N
MW322.77 g/mol
LogP4.85
Rot. Bonds3

About 4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline

4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline (PubChem CID 5305312) has the molecular formula C15H9ClF2N2S and a molecular weight of 322.77 g/mol. Its IUPAC name is 4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline.

Molecular Properties

Compound Name4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline
PubChem CID5305312
Molecular FormulaC15H9ClF2N2S
Molecular Weight322.77 g/mol
Exact Mass322.01
IUPAC Name4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline
SMILESFc1cc(Cl)c(CSc2ncnc3ccccc23)cc1F
InChIInChI=1S/C15H9ClF2N2S/c16-11-6-13(18)12(17)5-9(11)7-21-15-10-3-1-2-4-14(10)19-8-20-15/h1-6,8H,7H2
InChIKeyWDHDNXBLEKSVJI-UHFFFAOYSA-N
XLogP4.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline 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

4-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile
CID 37080013
4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline
CID 4851541
2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile
CID 103912204
5-chloro-4-(quinazolin-4-ylsulfanylmethyl)thiadiazole
CID 29376689
4-[(4-methylphenyl)methylsulfanyl]quinazoline
CID 2377234
3-quinazolin-4-ylsulfanylpropan-1-amine
CID 60895823
4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
CID 2012833
4-(quinolin-2-ylmethylsulfanyl)quinazoline
CID 6919194
4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline
CID 9324731
1-(4-fluorophenyl)-2-quinazolin-4-ylsulfanylethanamine
CID 107524879
3-(4-methylphenyl)-5-(quinazolin-4-ylsulfanylmethyl)-1,2-oxazole
CID 39529602
4-(3-bromopropylsulfanyl)quinazoline
CID 60895646

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline?
The IUPAC name of 4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline (CID 5305312) is 4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline.
What is the SMILES notation for 4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline?
The canonical SMILES for 4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline is Fc1cc(Cl)c(CSc2ncnc3ccccc23)cc1F.
What is the InChIKey of 4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline?
The InChIKey is WDHDNXBLEKSVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF2N2S/c16-11-6-13(18)12(17)5-9(11)7-21-15-10-3-1-2-4-14(10)19-8-20-15/h1-6,8H,7H2.
What are the key properties of 4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline?
4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline has a molecular weight of 322.77 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline is sourced from PubChem (CID 5305312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).