3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one

C16H12FN3O3S — CID 7568940

IUPAC3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1CCSc1ccccc1F
InChIInChI=1S/C16H12FN3O3S/c17-13-3-1-2-4-15(13)24-8-7-19-10-18-14-6-5-11(20(22)23)9-12(14)16(19)21/h1-6,9-10H,7-8H2
InChIKeySZBBSOVCTVGKCT-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.24
Rot. Bonds5

About 3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one

3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one (PubChem CID 7568940) has the molecular formula C16H12FN3O3S and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one
PubChem CID7568940
Molecular FormulaC16H12FN3O3S
Molecular Weight345.36 g/mol
Exact Mass345.06
IUPAC Name3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1CCSc1ccccc1F
InChIInChI=1S/C16H12FN3O3S/c17-13-3-1-2-4-15(13)24-8-7-19-10-18-14-6-5-11(20(22)23)9-12(14)16(19)21/h1-6,9-10H,7-8H2
InChIKeySZBBSOVCTVGKCT-UHFFFAOYSA-N
XLogP3.24
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
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'}

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Related Compounds

4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile
CID 78789883
N-(2-fluorophenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4826132
6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902
6-nitro-3-pentadecylquinazolin-4-one
CID 86008339
3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one
CID 41176512
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
CID 66222357
2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 7568963
3-[2-(3-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one
CID 51172578
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one
CID 110884540
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one
CID 65010690

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one (CID 7568940) is 3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one is O=c1c2cc([N+](=O)[O-])ccc2ncn1CCSc1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one?
The InChIKey is SZBBSOVCTVGKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3S/c17-13-3-1-2-4-15(13)24-8-7-19-10-18-14-6-5-11(20(22)23)9-12(14)16(19)21/h1-6,9-10H,7-8H2.
What are the key properties of 3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one?
3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one has a molecular weight of 345.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 7568940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).