(5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C16H19N3O2S — CID 58313026

IUPAC(5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESCCC1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1
InChIInChI=1S/C16H19N3O2S/c1-2-11-4-3-7-19(10-11)16-17-6-5-12(18-16)8-14-13(20)9-15(21)22-14/h5-6,8,11H,2-4,7,9-10H2,1H3/b14-8-
InChIKeyINZUTXPUBYSXTE-ZSOIEALJSA-N
MW317.41 g/mol
LogP2.68
Rot. Bonds3

About (5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 58313026) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is (5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
PubChem CID58313026
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name(5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESCCC1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1
InChIInChI=1S/C16H19N3O2S/c1-2-11-4-3-7-19(10-11)16-17-6-5-12(18-16)8-14-13(20)9-15(21)22-14/h5-6,8,11H,2-4,7,9-10H2,1H3/b14-8-
InChIKeyINZUTXPUBYSXTE-ZSOIEALJSA-N
XLogP2.68
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 58313026) is (5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione is CCC1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1.
What is the InChIKey of (5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is INZUTXPUBYSXTE-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-2-11-4-3-7-19(10-11)16-17-6-5-12(18-16)8-14-13(20)9-15(21)22-14/h5-6,8,11H,2-4,7,9-10H2,1H3/b14-8-.
What are the key properties of (5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 317.41 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 58313026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).