2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one

C17H15N3O4S — CID 16961593

IUPAC2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one
SMILESCCCn1c(S/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O
InChIInChI=1S/C17H15N3O4S/c1-2-10-19-16(21)13-5-3-4-6-14(13)18-17(19)25-11-9-12-7-8-15(24-12)20(22)23/h3-9,11H,2,10H2,1H3/b11-9+
InChIKeyASINCRDPENCLEV-PKNBQFBNSA-N
MW357.39 g/mol
LogP4.07
Rot. Bonds6

About 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one

2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one (PubChem CID 16961593) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one
PubChem CID16961593
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one
SMILESCCCn1c(S/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O
InChIInChI=1S/C17H15N3O4S/c1-2-10-19-16(21)13-5-3-4-6-14(13)18-17(19)25-11-9-12-7-8-15(24-12)20(22)23/h3-9,11H,2,10H2,1H3/b11-9+
InChIKeyASINCRDPENCLEV-PKNBQFBNSA-N
XLogP4.07
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-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

N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile
CID 8000217
N-(2-methyl-3-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35688574
4-ethyl-3-(4-methoxyphenyl)-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-1,2,4-triazole
CID 16797383
2-(4-hydroxybutylsulfanyl)-3-propylquinazolin-4-one
CID 110931345
ethyl 4-[2-[2-(5-nitrofuran-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 2904602
1-[2-(4-oxo-3-propylquinazolin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione
CID 35358841
2-[2-(5-nitrofuran-2-yl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 3453827
N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35638396
3-(2,5-dibromophenyl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
CID 3818901
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925066

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one?
The IUPAC name of 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one (CID 16961593) is 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one is CCCn1c(S/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one?
The InChIKey is ASINCRDPENCLEV-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-2-10-19-16(21)13-5-3-4-6-14(13)18-17(19)25-11-9-12-7-8-15(24-12)20(22)23/h3-9,11H,2,10H2,1H3/b11-9+.
What are the key properties of 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one?
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one has a molecular weight of 357.39 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanyl-3-propylquinazolin-4-one is sourced from PubChem (CID 16961593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).