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

C16H13N3O3S — CID 134508187

IUPAC(E)-3-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESN#CC1=C(/C=C/c2ccccc2/C=C/C(=O)O)NC(S)NC1=O
InChIInChI=1S/C16H13N3O3S/c17-9-12-13(18-16(23)19-15(12)22)7-5-10-3-1-2-4-11(10)6-8-14(20)21/h1-8,16,18,23H,(H,19,22)(H,20,21)/b7-5+,8-6+
InChIKeyNRZXBVFNZXJQLE-KQQUZDAGSA-N
MW327.37 g/mol
LogP1.51
Rot. Bonds4

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

(E)-3-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 134508187) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is (E)-3-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID134508187
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name(E)-3-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESN#CC1=C(/C=C/c2ccccc2/C=C/C(=O)O)NC(S)NC1=O
InChIInChI=1S/C16H13N3O3S/c17-9-12-13(18-16(23)19-15(12)22)7-5-10-3-1-2-4-11(10)6-8-14(20)21/h1-8,16,18,23H,(H,19,22)(H,20,21)/b7-5+,8-6+
InChIKeyNRZXBVFNZXJQLE-KQQUZDAGSA-N
XLogP1.51
TPSA102.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid (CID 134508187) is (E)-3-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid is N#CC1=C(/C=C/c2ccccc2/C=C/C(=O)O)NC(S)NC1=O.
What is the InChIKey of (E)-3-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is NRZXBVFNZXJQLE-KQQUZDAGSA-N. The full InChI is InChI=1S/C16H13N3O3S/c17-9-12-13(18-16(23)19-15(12)22)7-5-10-3-1-2-4-11(10)6-8-14(20)21/h1-8,16,18,23H,(H,19,22)(H,20,21)/b7-5+,8-6+.
What are the key properties of (E)-3-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 327.37 g/mol, XLogP of 1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(E)-2-(5-cyano-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 134508187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).