6-bromo-8-fluoro-3-[3-(2-methoxyethylsulfanyl)propyl]quinazolin-4-one

C14H16BrFN2O2S — CID 154798356

IUPAC6-bromo-8-fluoro-3-[3-(2-methoxyethylsulfanyl)propyl]quinazolin-4-one
SMILESCOCCSCCCn1cnc2c(F)cc(Br)cc2c1=O
InChIInChI=1S/C14H16BrFN2O2S/c1-20-4-6-21-5-2-3-18-9-17-13-11(14(18)19)7-10(15)8-12(13)16/h7-9H,2-6H2,1H3
InChIKeyYGADUAPMTRCWIA-UHFFFAOYSA-N
MW375.26 g/mol
LogP3.07
Rot. Bonds7

About 6-bromo-8-fluoro-3-[3-(2-methoxyethylsulfanyl)propyl]quinazolin-4-one

6-bromo-8-fluoro-3-[3-(2-methoxyethylsulfanyl)propyl]quinazolin-4-one (PubChem CID 154798356) has the molecular formula C14H16BrFN2O2S and a molecular weight of 375.26 g/mol. Its IUPAC name is 6-bromo-8-fluoro-3-[3-(2-methoxyethylsulfanyl)propyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-8-fluoro-3-[3-(2-methoxyethylsulfanyl)propyl]quinazolin-4-one
PubChem CID154798356
Molecular FormulaC14H16BrFN2O2S
Molecular Weight375.26 g/mol
Exact Mass374.01
IUPAC Name6-bromo-8-fluoro-3-[3-(2-methoxyethylsulfanyl)propyl]quinazolin-4-one
SMILESCOCCSCCCn1cnc2c(F)cc(Br)cc2c1=O
InChIInChI=1S/C14H16BrFN2O2S/c1-20-4-6-21-5-2-3-18-9-17-13-11(14(18)19)7-10(15)8-12(13)16/h7-9H,2-6H2,1H3
InChIKeyYGADUAPMTRCWIA-UHFFFAOYSA-N
XLogP3.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-fluoro-3-[3-(2-methoxyethylsulfanyl)propyl]quinazolin-4-one?
The IUPAC name of 6-bromo-8-fluoro-3-[3-(2-methoxyethylsulfanyl)propyl]quinazolin-4-one (CID 154798356) is 6-bromo-8-fluoro-3-[3-(2-methoxyethylsulfanyl)propyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-8-fluoro-3-[3-(2-methoxyethylsulfanyl)propyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-8-fluoro-3-[3-(2-methoxyethylsulfanyl)propyl]quinazolin-4-one is COCCSCCCn1cnc2c(F)cc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-8-fluoro-3-[3-(2-methoxyethylsulfanyl)propyl]quinazolin-4-one?
The InChIKey is YGADUAPMTRCWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O2S/c1-20-4-6-21-5-2-3-18-9-17-13-11(14(18)19)7-10(15)8-12(13)16/h7-9H,2-6H2,1H3.
What are the key properties of 6-bromo-8-fluoro-3-[3-(2-methoxyethylsulfanyl)propyl]quinazolin-4-one?
6-bromo-8-fluoro-3-[3-(2-methoxyethylsulfanyl)propyl]quinazolin-4-one has a molecular weight of 375.26 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-fluoro-3-[3-(2-methoxyethylsulfanyl)propyl]quinazolin-4-one is sourced from PubChem (CID 154798356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).