6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline

C17H15N3O3S — CID 884349

IUPAC6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
SMILESCOc1ccc2nc(SCc3cccc([N+](=O)[O-])c3)nc(C)c2c1
InChIInChI=1S/C17H15N3O3S/c1-11-15-9-14(23-2)6-7-16(15)19-17(18-11)24-10-12-4-3-5-13(8-12)20(21)22/h3-9H,10H2,1-2H3
InChIKeyCBEKRMBUKQHQEB-UHFFFAOYSA-N
MW341.39 g/mol
LogP4.15
Rot. Bonds5

About 6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline

6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline (PubChem CID 884349) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline.

Molecular Properties

Compound Name6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
PubChem CID884349
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
SMILESCOc1ccc2nc(SCc3cccc([N+](=O)[O-])c3)nc(C)c2c1
InChIInChI=1S/C17H15N3O3S/c1-11-15-9-14(23-2)6-7-16(15)19-17(18-11)24-10-12-4-3-5-13(8-12)20(21)22/h3-9H,10H2,1-2H3
InChIKeyCBEKRMBUKQHQEB-UHFFFAOYSA-N
XLogP4.15
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-4-methyl-2-[(3-methylphenyl)methylsulfanyl]quinazoline
CID 896205
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606
4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 695232
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
2-[(6-methoxy-4-methylquinazolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135747470
5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 48837560
N-(3,5-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine
CID 4307184
4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033628
6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine
CID 23293852
1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]benzimidazole
CID 3342614
4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine
CID 24700555
1-(4-methoxyphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
CID 2148840

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline?
The IUPAC name of 6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline (CID 884349) is 6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline.
What is the SMILES notation for 6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline?
The canonical SMILES for 6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline is COc1ccc2nc(SCc3cccc([N+](=O)[O-])c3)nc(C)c2c1.
What is the InChIKey of 6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline?
The InChIKey is CBEKRMBUKQHQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-11-15-9-14(23-2)6-7-16(15)19-17(18-11)24-10-12-4-3-5-13(8-12)20(21)22/h3-9H,10H2,1-2H3.
What are the key properties of 6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline?
6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline has a molecular weight of 341.39 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline is sourced from PubChem (CID 884349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).