2-cyano-N-[3-(5-methylsulfonylfuran-2-yl)prop-2-enoyl]aziridine-1-carboxamide

C12H11N3O5S — CID 54088021

IUPAC2-cyano-N-[3-(5-methylsulfonylfuran-2-yl)prop-2-enoyl]aziridine-1-carboxamide
SMILESCS(=O)(=O)c1ccc(C=CC(=O)NC(=O)N2CC2C#N)o1
InChIInChI=1S/C12H11N3O5S/c1-21(18,19)11-5-3-9(20-11)2-4-10(16)14-12(17)15-7-8(15)6-13/h2-5,8H,7H2,1H3,(H,14,16,17)
InChIKeyMRWAEARLIJOGRX-UHFFFAOYSA-N
MW309.30 g/mol
LogP0.14
Rot. Bonds3

About 2-cyano-N-[3-(5-methylsulfonylfuran-2-yl)prop-2-enoyl]aziridine-1-carboxamide

2-cyano-N-[3-(5-methylsulfonylfuran-2-yl)prop-2-enoyl]aziridine-1-carboxamide (PubChem CID 54088021) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-cyano-N-[3-(5-methylsulfonylfuran-2-yl)prop-2-enoyl]aziridine-1-carboxamide.

Molecular Properties

Compound Name2-cyano-N-[3-(5-methylsulfonylfuran-2-yl)prop-2-enoyl]aziridine-1-carboxamide
PubChem CID54088021
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name2-cyano-N-[3-(5-methylsulfonylfuran-2-yl)prop-2-enoyl]aziridine-1-carboxamide
SMILESCS(=O)(=O)c1ccc(C=CC(=O)NC(=O)N2CC2C#N)o1
InChIInChI=1S/C12H11N3O5S/c1-21(18,19)11-5-3-9(20-11)2-4-10(16)14-12(17)15-7-8(15)6-13/h2-5,8H,7H2,1H3,(H,14,16,17)
InChIKeyMRWAEARLIJOGRX-UHFFFAOYSA-N
XLogP0.14
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-(5-methylsulfonylfuran-2-yl)prop-2-enoyl]aziridine-1-carboxamide?
The IUPAC name of 2-cyano-N-[3-(5-methylsulfonylfuran-2-yl)prop-2-enoyl]aziridine-1-carboxamide (CID 54088021) is 2-cyano-N-[3-(5-methylsulfonylfuran-2-yl)prop-2-enoyl]aziridine-1-carboxamide.
What is the SMILES notation for 2-cyano-N-[3-(5-methylsulfonylfuran-2-yl)prop-2-enoyl]aziridine-1-carboxamide?
The canonical SMILES for 2-cyano-N-[3-(5-methylsulfonylfuran-2-yl)prop-2-enoyl]aziridine-1-carboxamide is CS(=O)(=O)c1ccc(C=CC(=O)NC(=O)N2CC2C#N)o1.
What is the InChIKey of 2-cyano-N-[3-(5-methylsulfonylfuran-2-yl)prop-2-enoyl]aziridine-1-carboxamide?
The InChIKey is MRWAEARLIJOGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c1-21(18,19)11-5-3-9(20-11)2-4-10(16)14-12(17)15-7-8(15)6-13/h2-5,8H,7H2,1H3,(H,14,16,17).
What are the key properties of 2-cyano-N-[3-(5-methylsulfonylfuran-2-yl)prop-2-enoyl]aziridine-1-carboxamide?
2-cyano-N-[3-(5-methylsulfonylfuran-2-yl)prop-2-enoyl]aziridine-1-carboxamide has a molecular weight of 309.30 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-(5-methylsulfonylfuran-2-yl)prop-2-enoyl]aziridine-1-carboxamide is sourced from PubChem (CID 54088021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).