methyl 7-isocyanato-3-phenylthieno[2,3-b]pyrazine-6-carboxylate

C15H9N3O3S — CID 10591107

IUPACmethyl 7-isocyanato-3-phenylthieno[2,3-b]pyrazine-6-carboxylate
SMILESCOC(=O)c1sc2nc(-c3ccccc3)cnc2c1N=C=O
InChIInChI=1S/C15H9N3O3S/c1-21-15(20)13-11(17-8-19)12-14(22-13)18-10(7-16-12)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyUORIAVHBEZZUBY-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.11
Rot. Bonds3

About methyl 7-isocyanato-3-phenylthieno[2,3-b]pyrazine-6-carboxylate

methyl 7-isocyanato-3-phenylthieno[2,3-b]pyrazine-6-carboxylate (PubChem CID 10591107) has the molecular formula C15H9N3O3S and a molecular weight of 311.32 g/mol. Its IUPAC name is methyl 7-isocyanato-3-phenylthieno[2,3-b]pyrazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-isocyanato-3-phenylthieno[2,3-b]pyrazine-6-carboxylate
PubChem CID10591107
Molecular FormulaC15H9N3O3S
Molecular Weight311.32 g/mol
Exact Mass311.04
IUPAC Namemethyl 7-isocyanato-3-phenylthieno[2,3-b]pyrazine-6-carboxylate
SMILESCOC(=O)c1sc2nc(-c3ccccc3)cnc2c1N=C=O
InChIInChI=1S/C15H9N3O3S/c1-21-15(20)13-11(17-8-19)12-14(22-13)18-10(7-16-12)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyUORIAVHBEZZUBY-UHFFFAOYSA-N
XLogP3.11
TPSA81.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-aminothieno[2,3-b]pyridine-2-carboxylate
CID 738459
Ethyl 3-amino-6-(pyridin-3-yl)thieno[2,3-b]pyridine-2-carboxylate
CID 753891
Methyl 3-amino-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 689249
Methyl 3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylate
CID 792057
Methyl 3-aminothieno(2,3-b)pyridine-2-carboxylate
CID 2820896
Methyl 3,5-diamino-6-methylthieno[2,3-b]pyridine-2-carboxylate
CID 155512153
Methyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate
CID 50994347
Methyl 3-amino-6-[2-(3-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate
CID 51031930
Methyl 3-aminothieno[3,2-b]pyridine-2-carboxylate
CID 13793447
methyl 3-(2,5-dimethyl-1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxylate
CID 16011742
Methyl 3-amino-6-(2-aminophenyl)thieno[3,2-b]pyridine-2-carboxylate
CID 50905128
Methyl 3-amino-6-[2-(2-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate
CID 50994346

Frequently Asked Questions

What is the IUPAC name of methyl 7-isocyanato-3-phenylthieno[2,3-b]pyrazine-6-carboxylate?
The IUPAC name of methyl 7-isocyanato-3-phenylthieno[2,3-b]pyrazine-6-carboxylate (CID 10591107) is methyl 7-isocyanato-3-phenylthieno[2,3-b]pyrazine-6-carboxylate.
What is the SMILES notation for methyl 7-isocyanato-3-phenylthieno[2,3-b]pyrazine-6-carboxylate?
The canonical SMILES for methyl 7-isocyanato-3-phenylthieno[2,3-b]pyrazine-6-carboxylate is COC(=O)c1sc2nc(-c3ccccc3)cnc2c1N=C=O.
What is the InChIKey of methyl 7-isocyanato-3-phenylthieno[2,3-b]pyrazine-6-carboxylate?
The InChIKey is UORIAVHBEZZUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O3S/c1-21-15(20)13-11(17-8-19)12-14(22-13)18-10(7-16-12)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of methyl 7-isocyanato-3-phenylthieno[2,3-b]pyrazine-6-carboxylate?
methyl 7-isocyanato-3-phenylthieno[2,3-b]pyrazine-6-carboxylate has a molecular weight of 311.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-isocyanato-3-phenylthieno[2,3-b]pyrazine-6-carboxylate is sourced from PubChem (CID 10591107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).