2-[(4-chlorophenyl)methyl]-4-methylsulfanylquinazoline

C16H13ClN2S — CID 2766829

IUPAC2-[(4-chlorophenyl)methyl]-4-methylsulfanylquinazoline
SMILESCSc1nc(Cc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C16H13ClN2S/c1-20-16-13-4-2-3-5-14(13)18-15(19-16)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3
InChIKeySKYDATQYNLWTJC-UHFFFAOYSA-N
MW300.81 g/mol
LogP4.60
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-4-methylsulfanylquinazoline

2-[(4-chlorophenyl)methyl]-4-methylsulfanylquinazoline (PubChem CID 2766829) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-methylsulfanylquinazoline.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-methylsulfanylquinazoline
PubChem CID2766829
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name2-[(4-chlorophenyl)methyl]-4-methylsulfanylquinazoline
SMILESCSc1nc(Cc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C16H13ClN2S/c1-20-16-13-4-2-3-5-14(13)18-15(19-16)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3
InChIKeySKYDATQYNLWTJC-UHFFFAOYSA-N
XLogP4.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-methylsulfanylquinazoline?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-methylsulfanylquinazoline (CID 2766829) is 2-[(4-chlorophenyl)methyl]-4-methylsulfanylquinazoline.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-methylsulfanylquinazoline?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-methylsulfanylquinazoline is CSc1nc(Cc2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-methylsulfanylquinazoline?
The InChIKey is SKYDATQYNLWTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c1-20-16-13-4-2-3-5-14(13)18-15(19-16)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-methylsulfanylquinazoline?
2-[(4-chlorophenyl)methyl]-4-methylsulfanylquinazoline has a molecular weight of 300.81 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-methylsulfanylquinazoline is sourced from PubChem (CID 2766829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).