6-[amino-(5-bromothiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione

C13H10BrN3O2S — CID 43464018

IUPAC6-[amino-(5-bromothiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESNC(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1ccc(Br)s1
InChIInChI=1S/C13H10BrN3O2S/c14-10-4-3-9(20-10)11(15)6-1-2-7-8(5-6)17-13(19)12(18)16-7/h1-5,11H,15H2,(H,16,18)(H,17,19)
InChIKeyZMXWGCWNKZHGNV-UHFFFAOYSA-N
MW352.21 g/mol
LogP2.09
Rot. Bonds2

About 6-[amino-(5-bromothiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione

6-[amino-(5-bromothiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 43464018) has the molecular formula C13H10BrN3O2S and a molecular weight of 352.21 g/mol. Its IUPAC name is 6-[amino-(5-bromothiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[amino-(5-bromothiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID43464018
Molecular FormulaC13H10BrN3O2S
Molecular Weight352.21 g/mol
Exact Mass350.97
IUPAC Name6-[amino-(5-bromothiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESNC(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1ccc(Br)s1
InChIInChI=1S/C13H10BrN3O2S/c14-10-4-3-9(20-10)11(15)6-1-2-7-8(5-6)17-13(19)12(18)16-7/h1-5,11H,15H2,(H,16,18)(H,17,19)
InChIKeyZMXWGCWNKZHGNV-UHFFFAOYSA-N
XLogP2.09
TPSA91.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 52.09
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

6-[amino(thiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 43464020
6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 65237738
(5-bromothiophen-2-yl)-(5-methylthiophen-3-yl)methanamine
CID 65104934
5-[amino-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 43186832
6-[amino-(4-ethylphenyl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 43823405
6-[amino-(5-bromothiophen-2-yl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
CID 82009898
(5-bromothiophen-2-yl)-(3-methylphenyl)methanamine
CID 61102439
6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione
CID 107964474
6-[amino-(2-chlorophenyl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 43097312
2-amino-2-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)acetic acid
CID 82389538
(5-bromothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methanamine
CID 43474194
(5-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 43464388

Frequently Asked Questions

What is the IUPAC name of 6-[amino-(5-bromothiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[amino-(5-bromothiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione (CID 43464018) is 6-[amino-(5-bromothiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[amino-(5-bromothiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[amino-(5-bromothiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione is NC(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1ccc(Br)s1.
What is the InChIKey of 6-[amino-(5-bromothiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is ZMXWGCWNKZHGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O2S/c14-10-4-3-9(20-10)11(15)6-1-2-7-8(5-6)17-13(19)12(18)16-7/h1-5,11H,15H2,(H,16,18)(H,17,19).
What are the key properties of 6-[amino-(5-bromothiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
6-[amino-(5-bromothiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 352.21 g/mol, XLogP of 2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(5-bromothiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 43464018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).