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

C15H15N3O2S — CID 65237738

IUPAC6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1cc(C(N)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)sc1C
InChIInChI=1S/C15H15N3O2S/c1-7-5-12(21-8(7)2)13(16)9-3-4-10-11(6-9)18-15(20)14(19)17-10/h3-6,13H,16H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyHCZWGAKWJMQNKV-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.94
Rot. Bonds2

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

6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 65237738) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID65237738
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1cc(C(N)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)sc1C
InChIInChI=1S/C15H15N3O2S/c1-7-5-12(21-8(7)2)13(16)9-3-4-10-11(6-9)18-15(20)14(19)17-10/h3-6,13H,16H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyHCZWGAKWJMQNKV-UHFFFAOYSA-N
XLogP1.94
TPSA91.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.94
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-[amino-(4,5-dimethylthiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione (CID 65237738) is 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione is Cc1cc(C(N)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)sc1C.
What is the InChIKey of 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is HCZWGAKWJMQNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-7-5-12(21-8(7)2)13(16)9-3-4-10-11(6-9)18-15(20)14(19)17-10/h3-6,13H,16H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 301.37 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 65237738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).