ethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate

C17H18O3S — CID 164686646

IUPACethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate
SMILESCCCc1cc(=O)c(C(=O)OCC)c(-c2ccccc2)s1
InChIInChI=1S/C17H18O3S/c1-3-8-13-11-14(18)15(17(19)20-4-2)16(21-13)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyOVAZVDQCLRZGMS-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.90
Rot. Bonds5

About ethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate

ethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate (PubChem CID 164686646) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate
PubChem CID164686646
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Nameethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate
SMILESCCCc1cc(=O)c(C(=O)OCC)c(-c2ccccc2)s1
InChIInChI=1S/C17H18O3S/c1-3-8-13-11-14(18)15(17(19)20-4-2)16(21-13)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyOVAZVDQCLRZGMS-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate (CID 164686646) is ethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate is CCCc1cc(=O)c(C(=O)OCC)c(-c2ccccc2)s1.
What is the InChIKey of ethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate?
The InChIKey is OVAZVDQCLRZGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-3-8-13-11-14(18)15(17(19)20-4-2)16(21-13)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3.
What are the key properties of ethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate?
ethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate is sourced from PubChem (CID 164686646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).