2-[(4-chlorophenyl)methylsulfanyl]-4,6,7-trimethylquinazoline

C18H17ClN2S — CID 711076

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4,6,7-trimethylquinazoline
SMILESCc1cc2nc(SCc3ccc(Cl)cc3)nc(C)c2cc1C
InChIInChI=1S/C18H17ClN2S/c1-11-8-16-13(3)20-18(21-17(16)9-12(11)2)22-10-14-4-6-15(19)7-5-14/h4-9H,10H2,1-3H3
InChIKeySELUOVBXRXFYHZ-UHFFFAOYSA-N
MW328.87 g/mol
LogP5.50
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfanyl]-4,6,7-trimethylquinazoline

2-[(4-chlorophenyl)methylsulfanyl]-4,6,7-trimethylquinazoline (PubChem CID 711076) has the molecular formula C18H17ClN2S and a molecular weight of 328.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4,6,7-trimethylquinazoline.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4,6,7-trimethylquinazoline
PubChem CID711076
Molecular FormulaC18H17ClN2S
Molecular Weight328.87 g/mol
Exact Mass328.08
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4,6,7-trimethylquinazoline
SMILESCc1cc2nc(SCc3ccc(Cl)cc3)nc(C)c2cc1C
InChIInChI=1S/C18H17ClN2S/c1-11-8-16-13(3)20-18(21-17(16)9-12(11)2)22-10-14-4-6-15(19)7-5-14/h4-9H,10H2,1-3H3
InChIKeySELUOVBXRXFYHZ-UHFFFAOYSA-N
XLogP5.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.87
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzylsulfanyl-4,7-dimethylquinazoline
CID 750429
2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-4,6-dimethylpyrimidine
CID 5002015
4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 695232
4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazoline
CID 1480192
N'-[4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,3,5-triazin-2-yl]ethane-1,2-diamine
CID 126546707
4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid
CID 114791975
5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 91679119
4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine
CID 113221003
6-methoxy-4-methyl-2-[(3-methylphenyl)methylsulfanyl]quinazoline
CID 896205
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole
CID 91679097
1-[(4-chlorophenyl)methyl]-2-ethenyl-5,6-dimethylbenzimidazole
CID 90769380
2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4060781

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4,6,7-trimethylquinazoline?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4,6,7-trimethylquinazoline (CID 711076) is 2-[(4-chlorophenyl)methylsulfanyl]-4,6,7-trimethylquinazoline.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4,6,7-trimethylquinazoline?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4,6,7-trimethylquinazoline is Cc1cc2nc(SCc3ccc(Cl)cc3)nc(C)c2cc1C.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4,6,7-trimethylquinazoline?
The InChIKey is SELUOVBXRXFYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2S/c1-11-8-16-13(3)20-18(21-17(16)9-12(11)2)22-10-14-4-6-15(19)7-5-14/h4-9H,10H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4,6,7-trimethylquinazoline?
2-[(4-chlorophenyl)methylsulfanyl]-4,6,7-trimethylquinazoline has a molecular weight of 328.87 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4,6,7-trimethylquinazoline is sourced from PubChem (CID 711076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).