7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one

C16H14N4O3S — CID 137261833

IUPAC7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCSc1ccc(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14N4O3S/c1-24-11-4-2-10(3-5-11)8-17-14-7-13-12(6-15(14)20(22)23)16(21)19-9-18-13/h2-7,9,17H,8H2,1H3,(H,18,19,21)
InChIKeyBLAUBWWRYUZGBO-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.17
Rot. Bonds5

About 7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one

7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137261833) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID137261833
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCSc1ccc(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14N4O3S/c1-24-11-4-2-10(3-5-11)8-17-14-7-13-12(6-15(14)20(22)23)16(21)19-9-18-13/h2-7,9,17H,8H2,1H3,(H,18,19,21)
InChIKeyBLAUBWWRYUZGBO-UHFFFAOYSA-N
XLogP3.17
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.17
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'}

Analyze 7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289228
6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one
CID 137316824
7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137262903
7-[2-(4-chlorophenyl)sulfanylethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289216
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
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491
7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
CID 137010029
7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 136869174
7-[(1-methoxycyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137273785
6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one
CID 137272757

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one (CID 137261833) is 7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one is CSc1ccc(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])cc1.
What is the InChIKey of 7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is BLAUBWWRYUZGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-24-11-4-2-10(3-5-11)8-17-14-7-13-12(6-15(14)20(22)23)16(21)19-9-18-13/h2-7,9,17H,8H2,1H3,(H,18,19,21).
What are the key properties of 7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one?
7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 342.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137261833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).