2-[5-(2,4-dichlorobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetic acid

C20H14Cl2O4S — CID 5098091

IUPAC2-[5-(2,4-dichlorobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetic acid
SMILESCOc1ccc(-c2sc(C(=O)c3ccc(Cl)cc3Cl)cc2CC(=O)O)cc1
InChIInChI=1S/C20H14Cl2O4S/c1-26-14-5-2-11(3-6-14)20-12(9-18(23)24)8-17(27-20)19(25)15-7-4-13(21)10-16(15)22/h2-8,10H,9H2,1H3,(H,23,24)
InChIKeyHYIOZBMQUICSTI-UHFFFAOYSA-N
MW421.30 g/mol
LogP5.59
Rot. Bonds6

About 2-[5-(2,4-dichlorobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetic acid

2-[5-(2,4-dichlorobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetic acid (PubChem CID 5098091) has the molecular formula C20H14Cl2O4S and a molecular weight of 421.30 g/mol. Its IUPAC name is 2-[5-(2,4-dichlorobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2,4-dichlorobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetic acid
PubChem CID5098091
Molecular FormulaC20H14Cl2O4S
Molecular Weight421.30 g/mol
Exact Mass420.00
IUPAC Name2-[5-(2,4-dichlorobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetic acid
SMILESCOc1ccc(-c2sc(C(=O)c3ccc(Cl)cc3Cl)cc2CC(=O)O)cc1
InChIInChI=1S/C20H14Cl2O4S/c1-26-14-5-2-11(3-6-14)20-12(9-18(23)24)8-17(27-20)19(25)15-7-4-13(21)10-16(15)22/h2-8,10H,9H2,1H3,(H,23,24)
InChIKeyHYIOZBMQUICSTI-UHFFFAOYSA-N
XLogP5.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.30
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,4-dichlorobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetic acid?
The IUPAC name of 2-[5-(2,4-dichlorobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetic acid (CID 5098091) is 2-[5-(2,4-dichlorobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(2,4-dichlorobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[5-(2,4-dichlorobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetic acid is COc1ccc(-c2sc(C(=O)c3ccc(Cl)cc3Cl)cc2CC(=O)O)cc1.
What is the InChIKey of 2-[5-(2,4-dichlorobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetic acid?
The InChIKey is HYIOZBMQUICSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2O4S/c1-26-14-5-2-11(3-6-14)20-12(9-18(23)24)8-17(27-20)19(25)15-7-4-13(21)10-16(15)22/h2-8,10H,9H2,1H3,(H,23,24).
What are the key properties of 2-[5-(2,4-dichlorobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetic acid?
2-[5-(2,4-dichlorobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetic acid has a molecular weight of 421.30 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,4-dichlorobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetic acid is sourced from PubChem (CID 5098091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).