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

C21H16Cl2O3S — CID 73052443

IUPACethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(=O)c2cccc(Cl)c2)sc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2O3S/c1-2-26-19(24)12-15-11-18(20(25)14-4-3-5-17(23)10-14)27-21(15)13-6-8-16(22)9-7-13/h3-11H,2,12H2,1H3
InChIKeyXSEYCVYCAQDNAT-UHFFFAOYSA-N
MW419.33 g/mol
LogP6.06
Rot. Bonds6

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

ethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate (PubChem CID 73052443) has the molecular formula C21H16Cl2O3S and a molecular weight of 419.33 g/mol. Its IUPAC name is ethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate
PubChem CID73052443
Molecular FormulaC21H16Cl2O3S
Molecular Weight419.33 g/mol
Exact Mass418.02
IUPAC Nameethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(=O)c2cccc(Cl)c2)sc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2O3S/c1-2-26-19(24)12-15-11-18(20(25)14-4-3-5-17(23)10-14)27-21(15)13-6-8-16(22)9-7-13/h3-11H,2,12H2,1H3
InChIKeyXSEYCVYCAQDNAT-UHFFFAOYSA-N
XLogP6.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.33
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate (CID 73052443) is ethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate is CCOC(=O)Cc1cc(C(=O)c2cccc(Cl)c2)sc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate?
The InChIKey is XSEYCVYCAQDNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2O3S/c1-2-26-19(24)12-15-11-18(20(25)14-4-3-5-17(23)10-14)27-21(15)13-6-8-16(22)9-7-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate?
ethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate has a molecular weight of 419.33 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate is sourced from PubChem (CID 73052443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).