4-(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)-3-methyl-2H-oxadiazol-3-ium-5-one

C13H13N4O3S+ — CID 53296810

IUPAC4-(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)-3-methyl-2H-oxadiazol-3-ium-5-one
SMILESCc1cc2c(N)c(C(=O)c3c(=O)o[nH][n+]3C)sc2nc1C
InChIInChI=1S/C13H12N4O3S/c1-5-4-7-8(14)11(21-12(7)15-6(5)2)10(18)9-13(19)20-16-17(9)3/h4H,1-3H3,(H2-,14,16,18,19)/p+1
InChIKeyRYRYSSQEMYBPCO-UHFFFAOYSA-O
MW305.34 g/mol
LogP0.83
Rot. Bonds2

About 4-(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)-3-methyl-2H-oxadiazol-3-ium-5-one

4-(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)-3-methyl-2H-oxadiazol-3-ium-5-one (PubChem CID 53296810) has the molecular formula C13H13N4O3S+ and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)-3-methyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)-3-methyl-2H-oxadiazol-3-ium-5-one
PubChem CID53296810
Molecular FormulaC13H13N4O3S+
Molecular Weight305.34 g/mol
Exact Mass305.07
IUPAC Name4-(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)-3-methyl-2H-oxadiazol-3-ium-5-one
SMILESCc1cc2c(N)c(C(=O)c3c(=O)o[nH][n+]3C)sc2nc1C
InChIInChI=1S/C13H12N4O3S/c1-5-4-7-8(14)11(21-12(7)15-6(5)2)10(18)9-13(19)20-16-17(9)3/h4H,1-3H3,(H2-,14,16,18,19)/p+1
InChIKeyRYRYSSQEMYBPCO-UHFFFAOYSA-O
XLogP0.83
TPSA105.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)-3-methyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)-3-methyl-2H-oxadiazol-3-ium-5-one (CID 53296810) is 4-(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)-3-methyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)-3-methyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)-3-methyl-2H-oxadiazol-3-ium-5-one is Cc1cc2c(N)c(C(=O)c3c(=O)o[nH][n+]3C)sc2nc1C.
What is the InChIKey of 4-(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)-3-methyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is RYRYSSQEMYBPCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12N4O3S/c1-5-4-7-8(14)11(21-12(7)15-6(5)2)10(18)9-13(19)20-16-17(9)3/h4H,1-3H3,(H2-,14,16,18,19)/p+1.
What are the key properties of 4-(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)-3-methyl-2H-oxadiazol-3-ium-5-one?
4-(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)-3-methyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 305.34 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)-3-methyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53296810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).