2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one

C20H21N3O4S — CID 60529276

IUPAC2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one
SMILESCC(C)n1c(SCCCOc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H21N3O4S/c1-14(2)22-19(24)17-6-3-4-7-18(17)21-20(22)28-13-5-12-27-16-10-8-15(9-11-16)23(25)26/h3-4,6-11,14H,5,12-13H2,1-2H3
InChIKeyLUXNRDQGMJAEEK-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.45
Rot. Bonds8

About 2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one

2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one (PubChem CID 60529276) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one
PubChem CID60529276
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one
SMILESCC(C)n1c(SCCCOc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H21N3O4S/c1-14(2)22-19(24)17-6-3-4-7-18(17)21-20(22)28-13-5-12-27-16-10-8-15(9-11-16)23(25)26/h3-4,6-11,14H,5,12-13H2,1-2H3
InChIKeyLUXNRDQGMJAEEK-UHFFFAOYSA-N
XLogP4.45
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylethoxy]-N,N-dimethylbenzenesulfonamide
CID 24683731
3-propan-2-yl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 60526435
3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7626724
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3483877
2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3365241
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile
CID 7427802
N-(4-methoxyphenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 2624618
3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 60529254
3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7604881
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one?
The IUPAC name of 2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one (CID 60529276) is 2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one?
The canonical SMILES for 2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one is CC(C)n1c(SCCCOc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one?
The InChIKey is LUXNRDQGMJAEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14(2)22-19(24)17-6-3-4-7-18(17)21-20(22)28-13-5-12-27-16-10-8-15(9-11-16)23(25)26/h3-4,6-11,14H,5,12-13H2,1-2H3.
What are the key properties of 2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one?
2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one has a molecular weight of 399.47 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 60529276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).