ethyl 2-[2-(4-chlorophenyl)-5-(3-phenylpropanoyl)thiophen-3-yl]acetate

C23H21ClO3S — CID 118222144

IUPACethyl 2-[2-(4-chlorophenyl)-5-(3-phenylpropanoyl)thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(=O)CCc2ccccc2)sc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClO3S/c1-2-27-22(26)15-18-14-21(20(25)13-8-16-6-4-3-5-7-16)28-23(18)17-9-11-19(24)12-10-17/h3-7,9-12,14H,2,8,13,15H2,1H3
InChIKeyXCDGSZMAVNPMLO-UHFFFAOYSA-N
MW412.94 g/mol
LogP5.99
Rot. Bonds8

About ethyl 2-[2-(4-chlorophenyl)-5-(3-phenylpropanoyl)thiophen-3-yl]acetate

ethyl 2-[2-(4-chlorophenyl)-5-(3-phenylpropanoyl)thiophen-3-yl]acetate (PubChem CID 118222144) has the molecular formula C23H21ClO3S and a molecular weight of 412.94 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorophenyl)-5-(3-phenylpropanoyl)thiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorophenyl)-5-(3-phenylpropanoyl)thiophen-3-yl]acetate
PubChem CID118222144
Molecular FormulaC23H21ClO3S
Molecular Weight412.94 g/mol
Exact Mass412.09
IUPAC Nameethyl 2-[2-(4-chlorophenyl)-5-(3-phenylpropanoyl)thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(=O)CCc2ccccc2)sc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClO3S/c1-2-27-22(26)15-18-14-21(20(25)13-8-16-6-4-3-5-7-16)28-23(18)17-9-11-19(24)12-10-17/h3-7,9-12,14H,2,8,13,15H2,1H3
InChIKeyXCDGSZMAVNPMLO-UHFFFAOYSA-N
XLogP5.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorophenyl)-5-(3-phenylpropanoyl)thiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-chlorophenyl)-5-(3-phenylpropanoyl)thiophen-3-yl]acetate (CID 118222144) is ethyl 2-[2-(4-chlorophenyl)-5-(3-phenylpropanoyl)thiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-chlorophenyl)-5-(3-phenylpropanoyl)thiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-chlorophenyl)-5-(3-phenylpropanoyl)thiophen-3-yl]acetate is CCOC(=O)Cc1cc(C(=O)CCc2ccccc2)sc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[2-(4-chlorophenyl)-5-(3-phenylpropanoyl)thiophen-3-yl]acetate?
The InChIKey is XCDGSZMAVNPMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO3S/c1-2-27-22(26)15-18-14-21(20(25)13-8-16-6-4-3-5-7-16)28-23(18)17-9-11-19(24)12-10-17/h3-7,9-12,14H,2,8,13,15H2,1H3.
What are the key properties of ethyl 2-[2-(4-chlorophenyl)-5-(3-phenylpropanoyl)thiophen-3-yl]acetate?
ethyl 2-[2-(4-chlorophenyl)-5-(3-phenylpropanoyl)thiophen-3-yl]acetate has a molecular weight of 412.94 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorophenyl)-5-(3-phenylpropanoyl)thiophen-3-yl]acetate is sourced from PubChem (CID 118222144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).