7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one

C16H13ClN4O3S — CID 137289216

IUPAC7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NCCSc3ccc(Cl)cc3)c([N+](=O)[O-])cc12
InChIInChI=1S/C16H13ClN4O3S/c17-10-1-3-11(4-2-10)25-6-5-18-14-8-13-12(7-15(14)21(23)24)16(22)20-9-19-13/h1-4,7-9,18H,5-6H2,(H,19,20,22)
InChIKeyFXZWVBGRSOMTOI-UHFFFAOYSA-N
MW376.83 g/mol
LogP3.69
Rot. Bonds6

About 7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one

7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137289216) has the molecular formula C16H13ClN4O3S and a molecular weight of 376.83 g/mol. Its IUPAC name is 7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID137289216
Molecular FormulaC16H13ClN4O3S
Molecular Weight376.83 g/mol
Exact Mass376.04
IUPAC Name7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NCCSc3ccc(Cl)cc3)c([N+](=O)[O-])cc12
InChIInChI=1S/C16H13ClN4O3S/c17-10-1-3-11(4-2-10)25-6-5-18-14-8-13-12(7-15(14)21(23)24)16(22)20-9-19-13/h1-4,7-9,18H,5-6H2,(H,19,20,22)
InChIKeyFXZWVBGRSOMTOI-UHFFFAOYSA-N
XLogP3.69
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.83
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one
CID 137272757
7-[2-(3-chlorophenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289206
6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one
CID 136820401
7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
CID 137010029
7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137264934
7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289182
7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one
CID 135562777
7-[3-(3-bromophenyl)propylamino]-6-nitro-3H-quinazolin-4-one
CID 137268220
6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
CID 137289225
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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one (CID 137289216) is 7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one is O=c1[nH]cnc2cc(NCCSc3ccc(Cl)cc3)c([N+](=O)[O-])cc12.
What is the InChIKey of 7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is FXZWVBGRSOMTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3S/c17-10-1-3-11(4-2-10)25-6-5-18-14-8-13-12(7-15(14)21(23)24)16(22)20-9-19-13/h1-4,7-9,18H,5-6H2,(H,19,20,22).
What are the key properties of 7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one?
7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 376.83 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137289216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).