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

Name: Ethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₁₆Cl₂O₃S — CID 73052443

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Ethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate
PubChem CID	73052443
Molecular Formula	C₂₁H₁₆Cl₂O₃S
Molecular Weight	419.33 g/mol
Exact Mass	418.02
IUPAC Name	ethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate
SMILES	CCOC(=O)Cc1cc(C(=O)c2cccc(Cl)c2)sc1-c1ccc(Cl)cc1
InChI	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
InChIKey	XSEYCVYCAQDNAT-UHFFFAOYSA-N
XLogP	6.06
TPSA	43.37 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.33
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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).

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Sources

PubChem CID 73052443 — identifiers, structure, computed properties (public domain)

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