6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one

C18H18BrN3O3S — CID 112785030

IUPAC6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCOCCn1c(SCC(=O)c2cccn2C)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C18H18BrN3O3S/c1-21-7-3-4-15(21)16(23)11-26-18-20-14-6-5-12(19)10-13(14)17(24)22(18)8-9-25-2/h3-7,10H,8-9,11H2,1-2H3
InChIKeyXXXWGGOSVAYJOU-UHFFFAOYSA-N
MW436.33 g/mol
LogP3.12
Rot. Bonds7

About 6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one

6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 112785030) has the molecular formula C18H18BrN3O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is 6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID112785030
Molecular FormulaC18H18BrN3O3S
Molecular Weight436.33 g/mol
Exact Mass435.03
IUPAC Name6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCOCCn1c(SCC(=O)c2cccn2C)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C18H18BrN3O3S/c1-21-7-3-4-15(21)16(23)11-26-18-20-14-6-5-12(19)10-13(14)17(24)22(18)8-9-25-2/h3-7,10H,8-9,11H2,1-2H3
InChIKeyXXXWGGOSVAYJOU-UHFFFAOYSA-N
XLogP3.12
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

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CID 67981775
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CID 55445339
6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 112785030) is 6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one is COCCn1c(SCC(=O)c2cccn2C)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is XXXWGGOSVAYJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S/c1-21-7-3-4-15(21)16(23)11-26-18-20-14-6-5-12(19)10-13(14)17(24)22(18)8-9-25-2/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 436.33 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 112785030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).