4-ethoxy-2-methylsulfanyl-7-nitroquinazoline

C11H11N3O3S — CID 139217051

IUPAC4-ethoxy-2-methylsulfanyl-7-nitroquinazoline
SMILESCCOc1nc(SC)nc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C11H11N3O3S/c1-3-17-10-8-5-4-7(14(15)16)6-9(8)12-11(13-10)18-2/h4-6H,3H2,1-2H3
InChIKeyJOGUTZHSTOJXFK-UHFFFAOYSA-N
MW265.29 g/mol
LogP2.66
Rot. Bonds4

About 4-ethoxy-2-methylsulfanyl-7-nitroquinazoline

4-ethoxy-2-methylsulfanyl-7-nitroquinazoline (PubChem CID 139217051) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-ethoxy-2-methylsulfanyl-7-nitroquinazoline.

Molecular Properties

Compound Name4-ethoxy-2-methylsulfanyl-7-nitroquinazoline
PubChem CID139217051
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name4-ethoxy-2-methylsulfanyl-7-nitroquinazoline
SMILESCCOc1nc(SC)nc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C11H11N3O3S/c1-3-17-10-8-5-4-7(14(15)16)6-9(8)12-11(13-10)18-2/h4-6H,3H2,1-2H3
InChIKeyJOGUTZHSTOJXFK-UHFFFAOYSA-N
XLogP2.66
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.66
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

4-ethoxy-7-fluoro-2-(4-nitrophenyl)quinazoline
CID 132917950
4-chloro-7-nitro-2-propylquinazoline
CID 106584339
7-nitro-2-propyl-3H-quinazolin-4-one
CID 136743498
2-ethoxy-6-nitro-9-(pyridin-4-ylmethyl)acridine;iodomethane
CID 23621119
3,6-dinitroacridine-9-carbonitrile
CID 118429042
3-ethoxy-6-nitro-1-benzothiophene
CID 119081992
3-chloro-2-hexoxy-6-nitroquinoxaline
CID 86080246
ethyl 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
2-ethoxy-6-methyl-3-nitropyridine
CID 133057492
2,4-dichloro-7-nitroquinazoline
CID 12703362
3-ethyl-2-methyl-6-nitroquinoxaline
CID 142123651

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-methylsulfanyl-7-nitroquinazoline?
The IUPAC name of 4-ethoxy-2-methylsulfanyl-7-nitroquinazoline (CID 139217051) is 4-ethoxy-2-methylsulfanyl-7-nitroquinazoline.
What is the SMILES notation for 4-ethoxy-2-methylsulfanyl-7-nitroquinazoline?
The canonical SMILES for 4-ethoxy-2-methylsulfanyl-7-nitroquinazoline is CCOc1nc(SC)nc2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 4-ethoxy-2-methylsulfanyl-7-nitroquinazoline?
The InChIKey is JOGUTZHSTOJXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-3-17-10-8-5-4-7(14(15)16)6-9(8)12-11(13-10)18-2/h4-6H,3H2,1-2H3.
What are the key properties of 4-ethoxy-2-methylsulfanyl-7-nitroquinazoline?
4-ethoxy-2-methylsulfanyl-7-nitroquinazoline has a molecular weight of 265.29 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-methylsulfanyl-7-nitroquinazoline is sourced from PubChem (CID 139217051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).