propyl 2-(4-oxo-2-thiophen-2-ylchromen-6-yl)propanoate

C19H18O4S — CID 22763971

IUPACpropyl 2-(4-oxo-2-thiophen-2-ylchromen-6-yl)propanoate
SMILESCCCOC(=O)C(C)c1ccc2oc(-c3cccs3)cc(=O)c2c1
InChIInChI=1S/C19H18O4S/c1-3-8-22-19(21)12(2)13-6-7-16-14(10-13)15(20)11-17(23-16)18-5-4-9-24-18/h4-7,9-12H,3,8H2,1-2H3
InChIKeyYAFCYNRZDGCFEZ-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.58
Rot. Bonds5

About propyl 2-(4-oxo-2-thiophen-2-ylchromen-6-yl)propanoate

propyl 2-(4-oxo-2-thiophen-2-ylchromen-6-yl)propanoate (PubChem CID 22763971) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is propyl 2-(4-oxo-2-thiophen-2-ylchromen-6-yl)propanoate.

Molecular Properties

Compound Namepropyl 2-(4-oxo-2-thiophen-2-ylchromen-6-yl)propanoate
PubChem CID22763971
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Namepropyl 2-(4-oxo-2-thiophen-2-ylchromen-6-yl)propanoate
SMILESCCCOC(=O)C(C)c1ccc2oc(-c3cccs3)cc(=O)c2c1
InChIInChI=1S/C19H18O4S/c1-3-8-22-19(21)12(2)13-6-7-16-14(10-13)15(20)11-17(23-16)18-5-4-9-24-18/h4-7,9-12H,3,8H2,1-2H3
InChIKeyYAFCYNRZDGCFEZ-UHFFFAOYSA-N
XLogP4.58
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(4-oxo-2-thiophen-2-ylchromen-6-yl)propanoate?
The IUPAC name of propyl 2-(4-oxo-2-thiophen-2-ylchromen-6-yl)propanoate (CID 22763971) is propyl 2-(4-oxo-2-thiophen-2-ylchromen-6-yl)propanoate.
What is the SMILES notation for propyl 2-(4-oxo-2-thiophen-2-ylchromen-6-yl)propanoate?
The canonical SMILES for propyl 2-(4-oxo-2-thiophen-2-ylchromen-6-yl)propanoate is CCCOC(=O)C(C)c1ccc2oc(-c3cccs3)cc(=O)c2c1.
What is the InChIKey of propyl 2-(4-oxo-2-thiophen-2-ylchromen-6-yl)propanoate?
The InChIKey is YAFCYNRZDGCFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S/c1-3-8-22-19(21)12(2)13-6-7-16-14(10-13)15(20)11-17(23-16)18-5-4-9-24-18/h4-7,9-12H,3,8H2,1-2H3.
What are the key properties of propyl 2-(4-oxo-2-thiophen-2-ylchromen-6-yl)propanoate?
propyl 2-(4-oxo-2-thiophen-2-ylchromen-6-yl)propanoate has a molecular weight of 342.42 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4-oxo-2-thiophen-2-ylchromen-6-yl)propanoate is sourced from PubChem (CID 22763971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).