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

C13H14N4O3S — CID 137272757

IUPAC6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one
SMILESC=CCSCCNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-2-4-21-5-3-14-11-7-10-9(6-12(11)17(19)20)13(18)16-8-15-10/h2,6-8,14H,1,3-5H2,(H,15,16,18)
InChIKeyUUYKOHLYHMFYFS-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.16
Rot. Bonds7

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

6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one (PubChem CID 137272757) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one
PubChem CID137272757
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one
SMILESC=CCSCCNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-2-4-21-5-3-14-11-7-10-9(6-12(11)17(19)20)13(18)16-8-15-10/h2,6-8,14H,1,3-5H2,(H,15,16,18)
InChIKeyUUYKOHLYHMFYFS-UHFFFAOYSA-N
XLogP2.16
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289216
7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
CID 137010029
6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
CID 137289225
7-[2-(3-chlorophenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289206
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
7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136785570
7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137261833
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491
7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 136869174
7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137262903

Frequently Asked Questions

What is the IUPAC name of 6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one?
The IUPAC name of 6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one (CID 137272757) is 6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one.
What is the SMILES notation for 6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one?
The canonical SMILES for 6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one is C=CCSCCNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-].
What is the InChIKey of 6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one?
The InChIKey is UUYKOHLYHMFYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-2-4-21-5-3-14-11-7-10-9(6-12(11)17(19)20)13(18)16-8-15-10/h2,6-8,14H,1,3-5H2,(H,15,16,18).
What are the key properties of 6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one?
6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one has a molecular weight of 306.35 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one is sourced from PubChem (CID 137272757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).