[2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate

C9H9N3O3S — CID 61316603

IUPAC[2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate
SMILESN#CCNC(=O)COC(=O)c1sccc1N
InChIInChI=1S/C9H9N3O3S/c10-2-3-12-7(13)5-15-9(14)8-6(11)1-4-16-8/h1,4H,3,5,11H2,(H,12,13)
InChIKeyKVSZYEOGYAXJHH-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.13
Rot. Bonds4

About [2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate

[2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate (PubChem CID 61316603) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is [2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate
PubChem CID61316603
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name[2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate
SMILESN#CCNC(=O)COC(=O)c1sccc1N
InChIInChI=1S/C9H9N3O3S/c10-2-3-12-7(13)5-15-9(14)8-6(11)1-4-16-8/h1,4H,3,5,11H2,(H,12,13)
InChIKeyKVSZYEOGYAXJHH-UHFFFAOYSA-N
XLogP0.13
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 3-aminothiophene-2-carboxylate
CID 61316599
[2-(carbamoylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate
CID 61316598
[2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414455
[2-(cycloheptylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate
CID 62574037
[2-(oxan-4-ylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate
CID 63099562
2-(4-methoxyphenyl)ethyl 3-aminothiophene-2-carboxylate
CID 65446877
2-[2-amino-5-(dimethylamino)phenoxy]-N-(cyanomethyl)acetamide
CID 79589161
(3-amino-3-oxopropyl) 3-aminothiophene-2-carboxylate
CID 61316606
[2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3266695
[2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate
CID 61315453
2-(3-amino-2,6-dimethylphenoxy)-N-(cyanomethyl)acetamide
CID 62017573
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008807

Frequently Asked Questions

What is the IUPAC name of [2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate?
The IUPAC name of [2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate (CID 61316603) is [2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate.
What is the SMILES notation for [2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate?
The canonical SMILES for [2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate is N#CCNC(=O)COC(=O)c1sccc1N.
What is the InChIKey of [2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate?
The InChIKey is KVSZYEOGYAXJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c10-2-3-12-7(13)5-15-9(14)8-6(11)1-4-16-8/h1,4H,3,5,11H2,(H,12,13).
What are the key properties of [2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate?
[2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate has a molecular weight of 239.26 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyanomethylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate is sourced from PubChem (CID 61316603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).