N-(2,5-dimethylfuran-3-yl)sulfonyl-3-pyrimidin-4-ylprop-2-enamide

C13H13N3O4S — CID 126802633

IUPACN-(2,5-dimethylfuran-3-yl)sulfonyl-3-pyrimidin-4-ylprop-2-enamide
SMILESCc1cc(S(=O)(=O)NC(=O)C=Cc2ccncn2)c(C)o1
InChIInChI=1S/C13H13N3O4S/c1-9-7-12(10(2)20-9)21(18,19)16-13(17)4-3-11-5-6-14-8-15-11/h3-8H,1-2H3,(H,16,17)
InChIKeyOBBZHFUCONRRSM-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.20
Rot. Bonds4

About N-(2,5-dimethylfuran-3-yl)sulfonyl-3-pyrimidin-4-ylprop-2-enamide

N-(2,5-dimethylfuran-3-yl)sulfonyl-3-pyrimidin-4-ylprop-2-enamide (PubChem CID 126802633) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is N-(2,5-dimethylfuran-3-yl)sulfonyl-3-pyrimidin-4-ylprop-2-enamide.

Molecular Properties

Compound NameN-(2,5-dimethylfuran-3-yl)sulfonyl-3-pyrimidin-4-ylprop-2-enamide
PubChem CID126802633
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC NameN-(2,5-dimethylfuran-3-yl)sulfonyl-3-pyrimidin-4-ylprop-2-enamide
SMILESCc1cc(S(=O)(=O)NC(=O)C=Cc2ccncn2)c(C)o1
InChIInChI=1S/C13H13N3O4S/c1-9-7-12(10(2)20-9)21(18,19)16-13(17)4-3-11-5-6-14-8-15-11/h3-8H,1-2H3,(H,16,17)
InChIKeyOBBZHFUCONRRSM-UHFFFAOYSA-N
XLogP1.20
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylfuran-3-yl)sulfonyl-3-pyrimidin-4-ylprop-2-enamide?
The IUPAC name of N-(2,5-dimethylfuran-3-yl)sulfonyl-3-pyrimidin-4-ylprop-2-enamide (CID 126802633) is N-(2,5-dimethylfuran-3-yl)sulfonyl-3-pyrimidin-4-ylprop-2-enamide.
What is the SMILES notation for N-(2,5-dimethylfuran-3-yl)sulfonyl-3-pyrimidin-4-ylprop-2-enamide?
The canonical SMILES for N-(2,5-dimethylfuran-3-yl)sulfonyl-3-pyrimidin-4-ylprop-2-enamide is Cc1cc(S(=O)(=O)NC(=O)C=Cc2ccncn2)c(C)o1.
What is the InChIKey of N-(2,5-dimethylfuran-3-yl)sulfonyl-3-pyrimidin-4-ylprop-2-enamide?
The InChIKey is OBBZHFUCONRRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-9-7-12(10(2)20-9)21(18,19)16-13(17)4-3-11-5-6-14-8-15-11/h3-8H,1-2H3,(H,16,17).
What are the key properties of N-(2,5-dimethylfuran-3-yl)sulfonyl-3-pyrimidin-4-ylprop-2-enamide?
N-(2,5-dimethylfuran-3-yl)sulfonyl-3-pyrimidin-4-ylprop-2-enamide has a molecular weight of 307.33 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylfuran-3-yl)sulfonyl-3-pyrimidin-4-ylprop-2-enamide is sourced from PubChem (CID 126802633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).