6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline

C18H14F2N3O3S- — CID 90080154

IUPAC6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline
SMILESO=C(c1ccc2ncncc2c1)c1cc(F)cc(CCCNS(=O)[O-])c1F
InChIInChI=1S/C18H15F2N3O3S/c19-14-7-11(2-1-5-23-27(25)26)17(20)15(8-14)18(24)12-3-4-16-13(6-12)9-21-10-22-16/h3-4,6-10,23H,1-2,5H2,(H,25,26)/p-1
InChIKeyCBOAPGAIHQPKJJ-UHFFFAOYSA-M
MW390.39 g/mol
LogP2.46
Rot. Bonds7

About 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline

6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline (PubChem CID 90080154) has the molecular formula C18H14F2N3O3S- and a molecular weight of 390.39 g/mol. Its IUPAC name is 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline.

Molecular Properties

Compound Name6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline
PubChem CID90080154
Molecular FormulaC18H14F2N3O3S-
Molecular Weight390.39 g/mol
Exact Mass390.07
IUPAC Name6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline
SMILESO=C(c1ccc2ncncc2c1)c1cc(F)cc(CCCNS(=O)[O-])c1F
InChIInChI=1S/C18H15F2N3O3S/c19-14-7-11(2-1-5-23-27(25)26)17(20)15(8-14)18(24)12-3-4-16-13(6-12)9-21-10-22-16/h3-4,6-10,23H,1-2,5H2,(H,25,26)/p-1
InChIKeyCBOAPGAIHQPKJJ-UHFFFAOYSA-M
XLogP2.46
TPSA95.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline?
The IUPAC name of 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline (CID 90080154) is 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline.
What is the SMILES notation for 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline?
The canonical SMILES for 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline is O=C(c1ccc2ncncc2c1)c1cc(F)cc(CCCNS(=O)[O-])c1F.
What is the InChIKey of 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline?
The InChIKey is CBOAPGAIHQPKJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15F2N3O3S/c19-14-7-11(2-1-5-23-27(25)26)17(20)15(8-14)18(24)12-3-4-16-13(6-12)9-21-10-22-16/h3-4,6-10,23H,1-2,5H2,(H,25,26)/p-1.
What are the key properties of 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline?
6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline has a molecular weight of 390.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,5-difluoro-3-[3-(sulfinatoamino)propyl]benzoyl]quinazoline is sourced from PubChem (CID 90080154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).