2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]-N-phenylacetamide

C17H14BrN3O3S — CID 18706778

IUPAC2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]-N-phenylacetamide
SMILESO=C(CSCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)Nc1ccccc1
InChIInChI=1S/C17H14BrN3O3S/c18-11-6-10(15-13(7-11)20-16(23)17(24)21-15)8-25-9-14(22)19-12-4-2-1-3-5-12/h1-7H,8-9H2,(H,19,22)(H,20,23)(H,21,24)
InChIKeyVMIRSRZSOZYIAB-UHFFFAOYSA-N
MW420.29 g/mol
LogP2.85
Rot. Bonds5

About 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]-N-phenylacetamide

2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]-N-phenylacetamide (PubChem CID 18706778) has the molecular formula C17H14BrN3O3S and a molecular weight of 420.29 g/mol. Its IUPAC name is 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]-N-phenylacetamide
PubChem CID18706778
Molecular FormulaC17H14BrN3O3S
Molecular Weight420.29 g/mol
Exact Mass418.99
IUPAC Name2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]-N-phenylacetamide
SMILESO=C(CSCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)Nc1ccccc1
InChIInChI=1S/C17H14BrN3O3S/c18-11-6-10(15-13(7-11)20-16(23)17(24)21-15)8-25-9-14(22)19-12-4-2-1-3-5-12/h1-7H,8-9H2,(H,19,22)(H,20,23)(H,21,24)
InChIKeyVMIRSRZSOZYIAB-UHFFFAOYSA-N
XLogP2.85
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate
CID 54172080
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-N-phenylacetamide
CID 8968994
2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-N-phenylacetamide
CID 25429308
2-benzylsulfanyl-N-phenylacetamide
CID 584914
2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1333269
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-bromophenyl)acetamide
CID 8713802
2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]-N-phenylacetamide
CID 17246536
2-[(2-bromophenyl)methylsulfanyl]-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 1280042
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
N-(4-acetamidophenyl)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]acetamide
CID 134016970
2-(2-anilino-2-oxoethyl)sulfanylacetate
CID 5216476
2-phenacylsulfanyl-N-phenylacetamide
CID 569693

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]-N-phenylacetamide (CID 18706778) is 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]-N-phenylacetamide is O=C(CSCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)Nc1ccccc1.
What is the InChIKey of 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]-N-phenylacetamide?
The InChIKey is VMIRSRZSOZYIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3S/c18-11-6-10(15-13(7-11)20-16(23)17(24)21-15)8-25-9-14(22)19-12-4-2-1-3-5-12/h1-7H,8-9H2,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]-N-phenylacetamide?
2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]-N-phenylacetamide has a molecular weight of 420.29 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]-N-phenylacetamide is sourced from PubChem (CID 18706778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).