methyl 2-amino-4-cyanatothiophene-3-carboxylate

C7H6N2O3S — CID 142637938

IUPACmethyl 2-amino-4-cyanatothiophene-3-carboxylate
SMILESCOC(=O)c1c(OC#N)csc1N
InChIInChI=1S/C7H6N2O3S/c1-11-7(10)5-4(12-3-8)2-13-6(5)9/h2H,9H2,1H3
InChIKeyAUELWHIGVQRYNZ-UHFFFAOYSA-N
MW198.20 g/mol
LogP0.98
Rot. Bonds2

About methyl 2-amino-4-cyanatothiophene-3-carboxylate

methyl 2-amino-4-cyanatothiophene-3-carboxylate (PubChem CID 142637938) has the molecular formula C7H6N2O3S and a molecular weight of 198.20 g/mol. Its IUPAC name is methyl 2-amino-4-cyanatothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-cyanatothiophene-3-carboxylate
PubChem CID142637938
Molecular FormulaC7H6N2O3S
Molecular Weight198.20 g/mol
Exact Mass198.01
IUPAC Namemethyl 2-amino-4-cyanatothiophene-3-carboxylate
SMILESCOC(=O)c1c(OC#N)csc1N
InChIInChI=1S/C7H6N2O3S/c1-11-7(10)5-4(12-3-8)2-13-6(5)9/h2H,9H2,1H3
InChIKeyAUELWHIGVQRYNZ-UHFFFAOYSA-N
XLogP0.98
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-cyanatothiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-4-cyanatothiophene-3-carboxylate (CID 142637938) is methyl 2-amino-4-cyanatothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-cyanatothiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-cyanatothiophene-3-carboxylate is COC(=O)c1c(OC#N)csc1N.
What is the InChIKey of methyl 2-amino-4-cyanatothiophene-3-carboxylate?
The InChIKey is AUELWHIGVQRYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3S/c1-11-7(10)5-4(12-3-8)2-13-6(5)9/h2H,9H2,1H3.
What are the key properties of methyl 2-amino-4-cyanatothiophene-3-carboxylate?
methyl 2-amino-4-cyanatothiophene-3-carboxylate has a molecular weight of 198.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-cyanatothiophene-3-carboxylate is sourced from PubChem (CID 142637938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).