3-fluoro-N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide

C15H9F2N3O2S — CID 127037771

IUPAC3-fluoro-N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
SMILESO=C(Nn1c(=S)[nH]c2ccc(F)cc2c1=O)c1cccc(F)c1
InChIInChI=1S/C15H9F2N3O2S/c16-9-3-1-2-8(6-9)13(21)19-20-14(22)11-7-10(17)4-5-12(11)18-15(20)23/h1-7H,(H,18,23)(H,19,21)
InChIKeyRBMZZXJJXHKCTI-UHFFFAOYSA-N
MW333.32 g/mol
LogP2.72
Rot. Bonds2

About 3-fluoro-N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide

3-fluoro-N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide (PubChem CID 127037771) has the molecular formula C15H9F2N3O2S and a molecular weight of 333.32 g/mol. Its IUPAC name is 3-fluoro-N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
PubChem CID127037771
Molecular FormulaC15H9F2N3O2S
Molecular Weight333.32 g/mol
Exact Mass333.04
IUPAC Name3-fluoro-N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
SMILESO=C(Nn1c(=S)[nH]c2ccc(F)cc2c1=O)c1cccc(F)c1
InChIInChI=1S/C15H9F2N3O2S/c16-9-3-1-2-8(6-9)13(21)19-20-14(22)11-7-10(17)4-5-12(11)18-15(20)23/h1-7H,(H,18,23)(H,19,21)
InChIKeyRBMZZXJJXHKCTI-UHFFFAOYSA-N
XLogP2.72
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
The IUPAC name of 3-fluoro-N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide (CID 127037771) is 3-fluoro-N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide.
What is the SMILES notation for 3-fluoro-N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
The canonical SMILES for 3-fluoro-N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide is O=C(Nn1c(=S)[nH]c2ccc(F)cc2c1=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
The InChIKey is RBMZZXJJXHKCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N3O2S/c16-9-3-1-2-8(6-9)13(21)19-20-14(22)11-7-10(17)4-5-12(11)18-15(20)23/h1-7H,(H,18,23)(H,19,21).
What are the key properties of 3-fluoro-N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
3-fluoro-N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide has a molecular weight of 333.32 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide is sourced from PubChem (CID 127037771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).