2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethylphosphonic acid

C15H16N3O4PS — CID 166678922

IUPAC2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethylphosphonic acid
SMILESN#CC1=C(/C=C/c2ccccc2CCP(=O)(O)O)NC(S)NC1=O
InChIInChI=1S/C15H16N3O4PS/c16-9-12-13(17-15(24)18-14(12)19)6-5-10-3-1-2-4-11(10)7-8-23(20,21)22/h1-6,15,17,24H,7-8H2,(H,18,19)(H2,20,21,22)/b6-5+
InChIKeyWZADIGVUEDJLER-AATRIKPKSA-N
MW365.35 g/mol
LogP1.13
Rot. Bonds5

About 2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethylphosphonic acid

2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethylphosphonic acid (PubChem CID 166678922) has the molecular formula C15H16N3O4PS and a molecular weight of 365.35 g/mol. Its IUPAC name is 2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethylphosphonic acid
PubChem CID166678922
Molecular FormulaC15H16N3O4PS
Molecular Weight365.35 g/mol
Exact Mass365.06
IUPAC Name2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethylphosphonic acid
SMILESN#CC1=C(/C=C/c2ccccc2CCP(=O)(O)O)NC(S)NC1=O
InChIInChI=1S/C15H16N3O4PS/c16-9-12-13(17-15(24)18-14(12)19)6-5-10-3-1-2-4-11(10)7-8-23(20,21)22/h1-6,15,17,24H,7-8H2,(H,18,19)(H2,20,21,22)/b6-5+
InChIKeyWZADIGVUEDJLER-AATRIKPKSA-N
XLogP1.13
TPSA122.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethylphosphonic acid?
The IUPAC name of 2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethylphosphonic acid (CID 166678922) is 2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethylphosphonic acid.
What is the SMILES notation for 2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethylphosphonic acid?
The canonical SMILES for 2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethylphosphonic acid is N#CC1=C(/C=C/c2ccccc2CCP(=O)(O)O)NC(S)NC1=O.
What is the InChIKey of 2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethylphosphonic acid?
The InChIKey is WZADIGVUEDJLER-AATRIKPKSA-N. The full InChI is InChI=1S/C15H16N3O4PS/c16-9-12-13(17-15(24)18-14(12)19)6-5-10-3-1-2-4-11(10)7-8-23(20,21)22/h1-6,15,17,24H,7-8H2,(H,18,19)(H2,20,21,22)/b6-5+.
What are the key properties of 2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethylphosphonic acid?
2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethylphosphonic acid has a molecular weight of 365.35 g/mol, XLogP of 1.13, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethylphosphonic acid is sourced from PubChem (CID 166678922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).