N-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide

C18H16BrN3O2S — CID 135513990

IUPACN-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESCc1c(Br)ccc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)c1C
InChIInChI=1S/C18H16BrN3O2S/c1-10-11(2)14(8-7-13(10)19)20-16(23)9-25-18-21-15-6-4-3-5-12(15)17(24)22-18/h3-8H,9H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyRWFDTZUUTZLYES-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.03
Rot. Bonds4

About N-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide

N-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide (PubChem CID 135513990) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is N-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
PubChem CID135513990
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC NameN-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESCc1c(Br)ccc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)c1C
InChIInChI=1S/C18H16BrN3O2S/c1-10-11(2)14(8-7-13(10)19)20-16(23)9-25-18-21-15-6-4-3-5-12(15)17(24)22-18/h3-8H,9H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyRWFDTZUUTZLYES-UHFFFAOYSA-N
XLogP4.03
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromophenyl)-N-(4-oxo-3,1-benzothiazin-2-yl)propanamide
CID 71683095
2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(2,3-dimethylphenyl)acetamide
CID 135413895
3-(4-Bromophenyl)-2-prop-2-ynylsulfanylquinazolin-4-one
CID 145986376
2-[(3-bromophenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 145989358
N-(2-bromophenyl)-2-{[1-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]sulfanyl}acetamide
CID 135544754
2-(3-Methyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-m-tolyl-acetamide
CID 2979013
6-Bromo-3-(2,3,4-trifluorophenyl)-2-methylthio-4-oxo-3,4-dihydroquinazoline
CID 25020175
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-4-bromobenzamide
CID 57626942
N-(6-bromo-4-oxo-3,1-benzothiazin-2-yl)-4-phenylbutanamide
CID 71681053
N-(2,3-dimethylphenyl)-2-[(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetamide
CID 1071914
N-(4-bromophenyl)-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
CID 135504551
Acetamide, N,N-bis(phenylmethyl)-2-((6-bromo-3,4-dihydro-3-(2-methylphenyl)-4-oxo-2-quinazolinyl)thio)-
CID 3049804

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide (CID 135513990) is N-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide is Cc1c(Br)ccc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)c1C.
What is the InChIKey of N-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The InChIKey is RWFDTZUUTZLYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-10-11(2)14(8-7-13(10)19)20-16(23)9-25-18-21-15-6-4-3-5-12(15)17(24)22-18/h3-8H,9H2,1-2H3,(H,20,23)(H,21,22,24).
What are the key properties of N-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
N-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide has a molecular weight of 418.32 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135513990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).