4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline

C17H15N3O3S — CID 112774793

IUPAC4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nc(C)nc2ccccc12
InChIInChI=1S/C17H15N3O3S/c1-11-18-15-6-4-3-5-14(15)17(19-11)24-10-12-9-13(20(21)22)7-8-16(12)23-2/h3-9H,10H2,1-2H3
InChIKeySEOVHZPSJQKKOC-UHFFFAOYSA-N
MW341.39 g/mol
LogP4.15
Rot. Bonds5

About 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline

4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline (PubChem CID 112774793) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline.

Molecular Properties

Compound Name4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline
PubChem CID112774793
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nc(C)nc2ccccc12
InChIInChI=1S/C17H15N3O3S/c1-11-18-15-6-4-3-5-14(15)17(19-11)24-10-12-9-13(20(21)22)7-8-16(12)23-2/h3-9H,10H2,1-2H3
InChIKeySEOVHZPSJQKKOC-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

2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 7145378
4-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-2-methylquinazoline
CID 7145338
3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 41449781
4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31669267
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 42493250
4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
CID 50874203
1-[4-ethoxy-3-[(2-methylquinazolin-4-yl)sulfanylmethyl]phenyl]ethanone
CID 7144829
9-[(2-methoxy-4-nitrophenyl)methyl]acridine
CID 158713992
4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 31667279
2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 112805624
2-[(2-methoxy-5-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 83044556
2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile
CID 133311598

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline?
The IUPAC name of 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline (CID 112774793) is 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline.
What is the SMILES notation for 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline?
The canonical SMILES for 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline is COc1ccc([N+](=O)[O-])cc1CSc1nc(C)nc2ccccc12.
What is the InChIKey of 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline?
The InChIKey is SEOVHZPSJQKKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-11-18-15-6-4-3-5-14(15)17(19-11)24-10-12-9-13(20(21)22)7-8-16(12)23-2/h3-9H,10H2,1-2H3.
What are the key properties of 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline?
4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline 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 4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline is sourced from PubChem (CID 112774793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).