2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline

C21H24N2OS — CID 20650417

IUPAC2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline
SMILESCCCCSc1nc(Cc2cc(C)ccc2OC)c2ccccc2n1
InChIInChI=1S/C21H24N2OS/c1-4-5-12-25-21-22-18-9-7-6-8-17(18)19(23-21)14-16-13-15(2)10-11-20(16)24-3/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyNNEPLCLOMSEJOI-UHFFFAOYSA-N
MW352.50 g/mol
LogP5.43
Rot. Bonds7

About 2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline

2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline (PubChem CID 20650417) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline.

Molecular Properties

Compound Name2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline
PubChem CID20650417
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline
SMILESCCCCSc1nc(Cc2cc(C)ccc2OC)c2ccccc2n1
InChIInChI=1S/C21H24N2OS/c1-4-5-12-25-21-22-18-9-7-6-8-17(18)19(23-21)14-16-13-15(2)10-11-20(16)24-3/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyNNEPLCLOMSEJOI-UHFFFAOYSA-N
XLogP5.43
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline?
The IUPAC name of 2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline (CID 20650417) is 2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline.
What is the SMILES notation for 2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline?
The canonical SMILES for 2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline is CCCCSc1nc(Cc2cc(C)ccc2OC)c2ccccc2n1.
What is the InChIKey of 2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline?
The InChIKey is NNEPLCLOMSEJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-4-5-12-25-21-22-18-9-7-6-8-17(18)19(23-21)14-16-13-15(2)10-11-20(16)24-3/h6-11,13H,4-5,12,14H2,1-3H3.
What are the key properties of 2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline?
2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline has a molecular weight of 352.50 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline is sourced from PubChem (CID 20650417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).