7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one

C12H14N4O4S — CID 137010029

IUPAC7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
SMILESCCS(=O)CCNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4S/c1-2-21(20)4-3-13-10-6-9-8(5-11(10)16(18)19)12(17)15-7-14-9/h5-7,13H,2-4H2,1H3,(H,14,15,17)
InChIKeyQRYPKKPUEMBZLD-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.01
Rot. Bonds6

About 7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one

7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one (PubChem CID 137010029) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
PubChem CID137010029
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
SMILESCCS(=O)CCNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4S/c1-2-21(20)4-3-13-10-6-9-8(5-11(10)16(18)19)12(17)15-7-14-9/h5-7,13H,2-4H2,1H3,(H,14,15,17)
InChIKeyQRYPKKPUEMBZLD-UHFFFAOYSA-N
XLogP1.01
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.01
H-Bond Donors ≤ 52
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-amino-7-(2-ethylsulfinylethylamino)-3H-quinazolin-4-one
CID 136969146
6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one
CID 137272757
7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one
CID 137265030
7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137275485
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491
7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289182
7-[2-(3-chlorophenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289206
6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
CID 137289225
7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289216
7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136785570
7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137261833

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one (CID 137010029) is 7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one is CCS(=O)CCNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-].
What is the InChIKey of 7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one?
The InChIKey is QRYPKKPUEMBZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-2-21(20)4-3-13-10-6-9-8(5-11(10)16(18)19)12(17)15-7-14-9/h5-7,13H,2-4H2,1H3,(H,14,15,17).
What are the key properties of 7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one?
7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one has a molecular weight of 310.34 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137010029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).