6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione

C14H12N2O3S — CID 79808428

IUPAC6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1cscc1C(O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C14H12N2O3S/c1-7-5-20-6-9(7)12(17)8-2-3-10-11(4-8)16-14(19)13(18)15-10/h2-6,12,17H,1H3,(H,15,18)(H,16,19)
InChIKeyZKGKKSIJJUSYQU-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.67
Rot. Bonds2

About 6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione

6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 79808428) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID79808428
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1cscc1C(O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C14H12N2O3S/c1-7-5-20-6-9(7)12(17)8-2-3-10-11(4-8)16-14(19)13(18)15-10/h2-6,12,17H,1H3,(H,15,18)(H,16,19)
InChIKeyZKGKKSIJJUSYQU-UHFFFAOYSA-N
XLogP1.67
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione (CID 79808428) is 6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione is Cc1cscc1C(O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1.
What is the InChIKey of 6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is ZKGKKSIJJUSYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-7-5-20-6-9(7)12(17)8-2-3-10-11(4-8)16-14(19)13(18)15-10/h2-6,12,17H,1H3,(H,15,18)(H,16,19).
What are the key properties of 6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 288.33 g/mol, XLogP of 1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-(4-methylthiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 79808428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).