N-(2-bromophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide

C18H16BrN3O2S — CID 135544754

IUPACN-(2-bromophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide
SMILESCC(SCC(=O)Nc1ccccc1Br)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H16BrN3O2S/c1-11(17-21-14-8-4-2-6-12(14)18(24)22-17)25-10-16(23)20-15-9-5-3-7-13(15)19/h2-9,11H,10H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyZHQIHRFPHMXXPA-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.12
Rot. Bonds5

About N-(2-bromophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide

N-(2-bromophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide (PubChem CID 135544754) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide
PubChem CID135544754
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC NameN-(2-bromophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide
SMILESCC(SCC(=O)Nc1ccccc1Br)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H16BrN3O2S/c1-11(17-21-14-8-4-2-6-12(14)18(24)22-17)25-10-16(23)20-15-9-5-3-7-13(15)19/h2-9,11H,10H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyZHQIHRFPHMXXPA-UHFFFAOYSA-N
XLogP4.12
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Bromophenyl)-2-methyl-3,4-dihydroquinazolin-4-one
CID 63377
N-(2-bromophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135501983
2-(4-Oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 680931
2-[(E)-2-(4-bromophenyl)ethenyl]-1H-quinazolin-4-one
CID 135446757
2-[2-(3-bromophenyl)vinyl]-4(3H)-quinazolinone
CID 135446761
N-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
CID 135513990
3-(2-Bromophenyl)-2-methyl-4(3H)-quinazolinone
CID 364842
Acetamide, 2-((3,4-dihydro-3-(2-methylphenyl)-4-oxo-2-quinazolinyl)thio)-
CID 921905
Pseudourea, 2-((3,4-dihydro-4-oxo-3-phenylquinazolin-2-yl)methyl)-2-thio-, monohydrobromide
CID 3046101
4(3H)-Quinazolinone, 3-(3-bromo-2-methylphenyl)-2-methyl-
CID 63369
2-(3-Ethyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-phenyl-acetamide
CID 865153
N-(2,6-dimethylphenyl)-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
CID 135399263

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide (CID 135544754) is N-(2-bromophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide is CC(SCC(=O)Nc1ccccc1Br)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(2-bromophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide?
The InChIKey is ZHQIHRFPHMXXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-11(17-21-14-8-4-2-6-12(14)18(24)22-17)25-10-16(23)20-15-9-5-3-7-13(15)19/h2-9,11H,10H2,1H3,(H,20,23)(H,21,22,24).
What are the key properties of N-(2-bromophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide?
N-(2-bromophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide has a molecular weight of 418.32 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide is sourced from PubChem (CID 135544754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).