N-(4-bromophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide

C18H16BrN3O2S — CID 1319706

IUPACN-(4-bromophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2ccccc2c1=O
InChIInChI=1S/C18H16BrN3O2S/c1-2-22-17(24)14-5-3-4-6-15(14)21-18(22)25-11-16(23)20-13-9-7-12(19)8-10-13/h3-10H,2,11H2,1H3,(H,20,23)
InChIKeyXSCLSHCIRIXUGQ-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.91
Rot. Bonds5

About N-(4-bromophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide

N-(4-bromophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide (PubChem CID 1319706) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
PubChem CID1319706
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC NameN-(4-bromophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2ccccc2c1=O
InChIInChI=1S/C18H16BrN3O2S/c1-2-22-17(24)14-5-3-4-6-15(14)21-18(22)25-11-16(23)20-13-9-7-12(19)8-10-13/h3-10H,2,11H2,1H3,(H,20,23)
InChIKeyXSCLSHCIRIXUGQ-UHFFFAOYSA-N
XLogP3.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-bromophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide (CID 1319706) is N-(4-bromophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide is CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2ccccc2c1=O.
What is the InChIKey of N-(4-bromophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The InChIKey is XSCLSHCIRIXUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-2-22-17(24)14-5-3-4-6-15(14)21-18(22)25-11-16(23)20-13-9-7-12(19)8-10-13/h3-10H,2,11H2,1H3,(H,20,23).
What are the key properties of N-(4-bromophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
N-(4-bromophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide has a molecular weight of 418.32 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 1319706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).