ethyl 2-(5-propanoyl-2-thiophen-2-ylphenyl)acetate

C17H18O3S — CID 174634378

IUPACethyl 2-(5-propanoyl-2-thiophen-2-ylphenyl)acetate
SMILESCCOC(=O)Cc1cc(C(=O)CC)ccc1-c1cccs1
InChIInChI=1S/C17H18O3S/c1-3-15(18)12-7-8-14(16-6-5-9-21-16)13(10-12)11-17(19)20-4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyRXFFZOUMECGQQM-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.11
Rot. Bonds6

About ethyl 2-(5-propanoyl-2-thiophen-2-ylphenyl)acetate

ethyl 2-(5-propanoyl-2-thiophen-2-ylphenyl)acetate (PubChem CID 174634378) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethyl 2-(5-propanoyl-2-thiophen-2-ylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-propanoyl-2-thiophen-2-ylphenyl)acetate
PubChem CID174634378
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Nameethyl 2-(5-propanoyl-2-thiophen-2-ylphenyl)acetate
SMILESCCOC(=O)Cc1cc(C(=O)CC)ccc1-c1cccs1
InChIInChI=1S/C17H18O3S/c1-3-15(18)12-7-8-14(16-6-5-9-21-16)13(10-12)11-17(19)20-4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyRXFFZOUMECGQQM-UHFFFAOYSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-propanoyl-2-thiophen-2-ylphenyl)acetate?
The IUPAC name of ethyl 2-(5-propanoyl-2-thiophen-2-ylphenyl)acetate (CID 174634378) is ethyl 2-(5-propanoyl-2-thiophen-2-ylphenyl)acetate.
What is the SMILES notation for ethyl 2-(5-propanoyl-2-thiophen-2-ylphenyl)acetate?
The canonical SMILES for ethyl 2-(5-propanoyl-2-thiophen-2-ylphenyl)acetate is CCOC(=O)Cc1cc(C(=O)CC)ccc1-c1cccs1.
What is the InChIKey of ethyl 2-(5-propanoyl-2-thiophen-2-ylphenyl)acetate?
The InChIKey is RXFFZOUMECGQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-3-15(18)12-7-8-14(16-6-5-9-21-16)13(10-12)11-17(19)20-4-2/h5-10H,3-4,11H2,1-2H3.
What are the key properties of ethyl 2-(5-propanoyl-2-thiophen-2-ylphenyl)acetate?
ethyl 2-(5-propanoyl-2-thiophen-2-ylphenyl)acetate has a molecular weight of 302.40 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-propanoyl-2-thiophen-2-ylphenyl)acetate is sourced from PubChem (CID 174634378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).