S-pyrimidin-2-yl 2-oxochromene-3-carbothioate

C14H8N2O3S — CID 90645395

IUPACS-pyrimidin-2-yl 2-oxochromene-3-carbothioate
SMILESO=C(Sc1ncccn1)c1cc2ccccc2oc1=O
InChIInChI=1S/C14H8N2O3S/c17-12-10(8-9-4-1-2-5-11(9)19-12)13(18)20-14-15-6-3-7-16-14/h1-8H
InChIKeyDRZUHKSYROYCLS-UHFFFAOYSA-N
MW284.30 g/mol
LogP2.52
Rot. Bonds2

About S-pyrimidin-2-yl 2-oxochromene-3-carbothioate

S-pyrimidin-2-yl 2-oxochromene-3-carbothioate (PubChem CID 90645395) has the molecular formula C14H8N2O3S and a molecular weight of 284.30 g/mol. Its IUPAC name is S-pyrimidin-2-yl 2-oxochromene-3-carbothioate.

Molecular Properties

Compound NameS-pyrimidin-2-yl 2-oxochromene-3-carbothioate
PubChem CID90645395
Molecular FormulaC14H8N2O3S
Molecular Weight284.30 g/mol
Exact Mass284.03
IUPAC NameS-pyrimidin-2-yl 2-oxochromene-3-carbothioate
SMILESO=C(Sc1ncccn1)c1cc2ccccc2oc1=O
InChIInChI=1S/C14H8N2O3S/c17-12-10(8-9-4-1-2-5-11(9)19-12)13(18)20-14-15-6-3-7-16-14/h1-8H
InChIKeyDRZUHKSYROYCLS-UHFFFAOYSA-N
XLogP2.52
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-pyrimidin-2-yl 2-oxochromene-3-carbothioate?
The IUPAC name of S-pyrimidin-2-yl 2-oxochromene-3-carbothioate (CID 90645395) is S-pyrimidin-2-yl 2-oxochromene-3-carbothioate.
What is the SMILES notation for S-pyrimidin-2-yl 2-oxochromene-3-carbothioate?
The canonical SMILES for S-pyrimidin-2-yl 2-oxochromene-3-carbothioate is O=C(Sc1ncccn1)c1cc2ccccc2oc1=O.
What is the InChIKey of S-pyrimidin-2-yl 2-oxochromene-3-carbothioate?
The InChIKey is DRZUHKSYROYCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O3S/c17-12-10(8-9-4-1-2-5-11(9)19-12)13(18)20-14-15-6-3-7-16-14/h1-8H.
What are the key properties of S-pyrimidin-2-yl 2-oxochromene-3-carbothioate?
S-pyrimidin-2-yl 2-oxochromene-3-carbothioate has a molecular weight of 284.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyrimidin-2-yl 2-oxochromene-3-carbothioate is sourced from PubChem (CID 90645395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).