3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one

C20H13BrN2O4S — CID 162668686

IUPAC3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1cc(CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)occ1O
InChIInChI=1S/C20H13BrN2O4S/c21-12-5-7-13(8-6-12)23-19(26)15-3-1-2-4-16(15)22-20(23)28-11-14-9-17(24)18(25)10-27-14/h1-10,25H,11H2
InChIKeyPTEULUJAPZJZJS-UHFFFAOYSA-N
MW457.31 g/mol
LogP4.10
Rot. Bonds4

About 3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one

3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 162668686) has the molecular formula C20H13BrN2O4S and a molecular weight of 457.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one
PubChem CID162668686
Molecular FormulaC20H13BrN2O4S
Molecular Weight457.31 g/mol
Exact Mass455.98
IUPAC Name3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1cc(CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)occ1O
InChIInChI=1S/C20H13BrN2O4S/c21-12-5-7-13(8-6-12)23-19(26)15-3-1-2-4-16(15)22-20(23)28-11-14-9-17(24)18(25)10-27-14/h1-10,25H,11H2
InChIKeyPTEULUJAPZJZJS-UHFFFAOYSA-N
XLogP4.10
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one
CID 162671537
2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one
CID 4253650
N-(3-bromophenyl)-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3745372
N-(2-bromophenyl)-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3675546
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133773
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide
CID 4508333
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135630655
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
(5-hydroxy-4-oxopyran-2-yl)methyl 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetate
CID 91962399

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one (CID 162668686) is 3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one is O=c1cc(CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)occ1O.
What is the InChIKey of 3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is PTEULUJAPZJZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2O4S/c21-12-5-7-13(8-6-12)23-19(26)15-3-1-2-4-16(15)22-20(23)28-11-14-9-17(24)18(25)10-27-14/h1-10,25H,11H2.
What are the key properties of 3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one?
3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 457.31 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 162668686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).