(4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone

C16H15BrN2OS — CID 107030064

IUPAC(4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Br)cc2S)c2ccccc21
InChIInChI=1S/C16H15BrN2OS/c1-18-8-9-19(14-5-3-2-4-13(14)18)16(20)12-7-6-11(17)10-15(12)21/h2-7,10,21H,8-9H2,1H3
InChIKeyHTUDYVVUBNXJMC-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.83
Rot. Bonds1

About (4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone

(4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone (PubChem CID 107030064) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is (4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
PubChem CID107030064
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name(4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Br)cc2S)c2ccccc21
InChIInChI=1S/C16H15BrN2OS/c1-18-8-9-19(14-5-3-2-4-13(14)18)16(20)12-7-6-11(17)10-15(12)21/h2-7,10,21H,8-9H2,1H3
InChIKeyHTUDYVVUBNXJMC-UHFFFAOYSA-N
XLogP3.83
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 107021560
(4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031391
(2-bromo-4-chlorophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 103765210
(2-fluoro-4-hydroxyphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 107676708
(5-bromo-4-methylthiophen-2-yl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 79955750
4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 107021932
(3-amino-4-bromophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 63776735
(2-hydrazinyl-3-pyridinyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 63777378
2-bromo-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanone
CID 63778569
(4-methyl-2,3-dihydroquinoxalin-1-yl)-(4-methylphenyl)methanone
CID 110715085
(4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methyl-4-pyridinyl)methanone
CID 136532225
(3-iodophenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 63779175

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
The IUPAC name of (4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone (CID 107030064) is (4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone.
What is the SMILES notation for (4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
The canonical SMILES for (4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone is CN1CCN(C(=O)c2ccc(Br)cc2S)c2ccccc21.
What is the InChIKey of (4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
The InChIKey is HTUDYVVUBNXJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c1-18-8-9-19(14-5-3-2-4-13(14)18)16(20)12-7-6-11(17)10-15(12)21/h2-7,10,21H,8-9H2,1H3.
What are the key properties of (4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
(4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone has a molecular weight of 363.28 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone is sourced from PubChem (CID 107030064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).