5-[[4-[2-(5-methoxy-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione

C19H17NO5S — CID 71105299

IUPAC5-[[4-[2-(5-methoxy-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione
SMILESCOc1ccc(C(=O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1
InChIInChI=1S/C19H17NO5S/c1-24-14-6-7-15(20-10-14)17(22)11-25-13-4-2-12(3-5-13)8-18-16(21)9-19(23)26-18/h2-7,10,18H,8-9,11H2,1H3
InChIKeyKIIBGUHWPVXYEQ-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.50
Rot. Bonds7

About 5-[[4-[2-(5-methoxy-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione

5-[[4-[2-(5-methoxy-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione (PubChem CID 71105299) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is 5-[[4-[2-(5-methoxy-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(5-methoxy-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione
PubChem CID71105299
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name5-[[4-[2-(5-methoxy-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione
SMILESCOc1ccc(C(=O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1
InChIInChI=1S/C19H17NO5S/c1-24-14-6-7-15(20-10-14)17(22)11-25-13-4-2-12(3-5-13)8-18-16(21)9-19(23)26-18/h2-7,10,18H,8-9,11H2,1H3
InChIKeyKIIBGUHWPVXYEQ-UHFFFAOYSA-N
XLogP2.50
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(5-methoxy-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?
The IUPAC name of 5-[[4-[2-(5-methoxy-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione (CID 71105299) is 5-[[4-[2-(5-methoxy-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(5-methoxy-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?
The canonical SMILES for 5-[[4-[2-(5-methoxy-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione is COc1ccc(C(=O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.
What is the InChIKey of 5-[[4-[2-(5-methoxy-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?
The InChIKey is KIIBGUHWPVXYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-24-14-6-7-15(20-10-14)17(22)11-25-13-4-2-12(3-5-13)8-18-16(21)9-19(23)26-18/h2-7,10,18H,8-9,11H2,1H3.
What are the key properties of 5-[[4-[2-(5-methoxy-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?
5-[[4-[2-(5-methoxy-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione has a molecular weight of 371.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-methoxy-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione is sourced from PubChem (CID 71105299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).