N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide

C10H9N3O2S — CID 23461482

IUPACN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide
SMILESN#CC1CN1C(=O)CNC(=O)c1cccs1
InChIInChI=1S/C10H9N3O2S/c11-4-7-6-13(7)9(14)5-12-10(15)8-2-1-3-16-8/h1-3,7H,5-6H2,(H,12,15)
InChIKeyIJTPKBGPDFJXAU-UHFFFAOYSA-N
MW235.27 g/mol
LogP0.21
Rot. Bonds3

About N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 23461482) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID23461482
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC NameN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide
SMILESN#CC1CN1C(=O)CNC(=O)c1cccs1
InChIInChI=1S/C10H9N3O2S/c11-4-7-6-13(7)9(14)5-12-10(15)8-2-1-3-16-8/h1-3,7H,5-6H2,(H,12,15)
InChIKeyIJTPKBGPDFJXAU-UHFFFAOYSA-N
XLogP0.21
TPSA72.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-[2-(thiophene-2-carbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144843
1-[2-(thiophene-2-carbonylamino)acetyl]piperidine-2-carboxylic acid
CID 43356026
N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylsulfanylacetamide
CID 54361000
N-cyclopropyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide
CID 136526356
N-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 115775171
N-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-carboxamide
CID 114679823
N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 86798441
N-[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]thiophene-2-carboxamide
CID 26080655
N-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 18153023
N-[2-[2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 81208598
N-[2-oxo-2-[(2R)-2-propan-2-ylthiomorpholin-4-yl]ethyl]thiophene-2-carboxamide
CID 124607970
N-(2-cyanoethyl)thiophene-2-carboxamide
CID 60656092

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide (CID 23461482) is N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide is N#CC1CN1C(=O)CNC(=O)c1cccs1.
What is the InChIKey of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is IJTPKBGPDFJXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c11-4-7-6-13(7)9(14)5-12-10(15)8-2-1-3-16-8/h1-3,7H,5-6H2,(H,12,15).
What are the key properties of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 235.27 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 23461482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).