methyl 3-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylate

C16H16N6O2S — CID 25286477

IUPACmethyl 3-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2ncccc2c1NC(N)=Nc1nc(C)cc(C)n1
InChIInChI=1S/C16H16N6O2S/c1-8-7-9(2)20-16(19-8)22-15(17)21-11-10-5-4-6-18-13(10)25-12(11)14(23)24-3/h4-7H,1-3H3,(H3,17,19,20,21,22)
InChIKeyHKPFQFRWUXXPGC-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.55
Rot. Bonds3

About methyl 3-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylate

methyl 3-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 25286477) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is methyl 3-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID25286477
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC Namemethyl 3-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2ncccc2c1NC(N)=Nc1nc(C)cc(C)n1
InChIInChI=1S/C16H16N6O2S/c1-8-7-9(2)20-16(19-8)22-15(17)21-11-10-5-4-6-18-13(10)25-12(11)14(23)24-3/h4-7H,1-3H3,(H3,17,19,20,21,22)
InChIKeyHKPFQFRWUXXPGC-UHFFFAOYSA-N
XLogP2.55
TPSA115.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylate (CID 25286477) is methyl 3-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2ncccc2c1NC(N)=Nc1nc(C)cc(C)n1.
What is the InChIKey of methyl 3-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is HKPFQFRWUXXPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S/c1-8-7-9(2)20-16(19-8)22-15(17)21-11-10-5-4-6-18-13(10)25-12(11)14(23)24-3/h4-7H,1-3H3,(H3,17,19,20,21,22).
What are the key properties of methyl 3-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylate?
methyl 3-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 356.41 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 25286477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).