1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione

C13H13N3O2S — CID 62928401

IUPAC1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(Cc2ccc(C#CCN)s2)c(=O)c1=O
InChIInChI=1S/C13H13N3O2S/c1-15-7-8-16(13(18)12(15)17)9-11-5-4-10(19-11)3-2-6-14/h4-5,7-8H,6,9,14H2,1H3
InChIKeyGFYMLPDEGVDLQO-UHFFFAOYSA-N
MW275.33 g/mol
LogP-0.03
Rot. Bonds2

About 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione

1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione (PubChem CID 62928401) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione
PubChem CID62928401
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(Cc2ccc(C#CCN)s2)c(=O)c1=O
InChIInChI=1S/C13H13N3O2S/c1-15-7-8-16(13(18)12(15)17)9-11-5-4-10(19-11)3-2-6-14/h4-5,7-8H,6,9,14H2,1H3
InChIKeyGFYMLPDEGVDLQO-UHFFFAOYSA-N
XLogP-0.03
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione (CID 62928401) is 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione is Cn1ccn(Cc2ccc(C#CCN)s2)c(=O)c1=O.
What is the InChIKey of 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione?
The InChIKey is GFYMLPDEGVDLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-15-7-8-16(13(18)12(15)17)9-11-5-4-10(19-11)3-2-6-14/h4-5,7-8H,6,9,14H2,1H3.
What are the key properties of 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione?
1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione has a molecular weight of 275.33 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 62928401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).