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

C15H15N3O4S2 — CID 166679198

IUPAC2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethanesulfonic acid
SMILESN#CC1=C(/C=C/c2ccccc2CCS(=O)(=O)O)NC(S)NC1=O
InChIInChI=1S/C15H15N3O4S2/c16-9-12-13(17-15(23)18-14(12)19)6-5-10-3-1-2-4-11(10)7-8-24(20,21)22/h1-6,15,17,23H,7-8H2,(H,18,19)(H,20,21,22)/b6-5+
InChIKeyADBWWGCZBYRVPX-AATRIKPKSA-N
MW365.44 g/mol
LogP0.84
Rot. Bonds5

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

2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethanesulfonic acid (PubChem CID 166679198) has the molecular formula C15H15N3O4S2 and a molecular weight of 365.44 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]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethanesulfonic acid
PubChem CID166679198
Molecular FormulaC15H15N3O4S2
Molecular Weight365.44 g/mol
Exact Mass365.05
IUPAC Name2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethanesulfonic acid
SMILESN#CC1=C(/C=C/c2ccccc2CCS(=O)(=O)O)NC(S)NC1=O
InChIInChI=1S/C15H15N3O4S2/c16-9-12-13(17-15(23)18-14(12)19)6-5-10-3-1-2-4-11(10)7-8-24(20,21)22/h1-6,15,17,23H,7-8H2,(H,18,19)(H,20,21,22)/b6-5+
InChIKeyADBWWGCZBYRVPX-AATRIKPKSA-N
XLogP0.84
TPSA119.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', '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]ethanesulfonic acid?
The IUPAC name of 2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethanesulfonic acid (CID 166679198) is 2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethanesulfonic 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]ethanesulfonic acid?
The canonical SMILES for 2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethanesulfonic acid is N#CC1=C(/C=C/c2ccccc2CCS(=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]ethanesulfonic acid?
The InChIKey is ADBWWGCZBYRVPX-AATRIKPKSA-N. The full InChI is InChI=1S/C15H15N3O4S2/c16-9-12-13(17-15(23)18-14(12)19)6-5-10-3-1-2-4-11(10)7-8-24(20,21)22/h1-6,15,17,23H,7-8H2,(H,18,19)(H,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]ethanesulfonic acid?
2-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]ethanesulfonic acid has a molecular weight of 365.44 g/mol, XLogP of 0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 6 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]ethanesulfonic acid is sourced from PubChem (CID 166679198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).