3-(2,3-dichloro-4-hydroxyphenyl)-1-[5-(4-methylsulfanylphenyl)thiophen-2-yl]propan-1-one

C20H16Cl2O2S2 — CID 59180311

IUPAC3-(2,3-dichloro-4-hydroxyphenyl)-1-[5-(4-methylsulfanylphenyl)thiophen-2-yl]propan-1-one
SMILESCSc1ccc(-c2ccc(C(=O)CCc3ccc(O)c(Cl)c3Cl)s2)cc1
InChIInChI=1S/C20H16Cl2O2S2/c1-25-14-6-2-12(3-7-14)17-10-11-18(26-17)15(23)8-4-13-5-9-16(24)20(22)19(13)21/h2-3,5-7,9-11,24H,4,8H2,1H3
InChIKeyQDWLTQWBAGYTPJ-UHFFFAOYSA-N
MW423.39 g/mol
LogP6.96
Rot. Bonds6

About 3-(2,3-dichloro-4-hydroxyphenyl)-1-[5-(4-methylsulfanylphenyl)thiophen-2-yl]propan-1-one

3-(2,3-dichloro-4-hydroxyphenyl)-1-[5-(4-methylsulfanylphenyl)thiophen-2-yl]propan-1-one (PubChem CID 59180311) has the molecular formula C20H16Cl2O2S2 and a molecular weight of 423.39 g/mol. Its IUPAC name is 3-(2,3-dichloro-4-hydroxyphenyl)-1-[5-(4-methylsulfanylphenyl)thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,3-dichloro-4-hydroxyphenyl)-1-[5-(4-methylsulfanylphenyl)thiophen-2-yl]propan-1-one
PubChem CID59180311
Molecular FormulaC20H16Cl2O2S2
Molecular Weight423.39 g/mol
Exact Mass422.00
IUPAC Name3-(2,3-dichloro-4-hydroxyphenyl)-1-[5-(4-methylsulfanylphenyl)thiophen-2-yl]propan-1-one
SMILESCSc1ccc(-c2ccc(C(=O)CCc3ccc(O)c(Cl)c3Cl)s2)cc1
InChIInChI=1S/C20H16Cl2O2S2/c1-25-14-6-2-12(3-7-14)17-10-11-18(26-17)15(23)8-4-13-5-9-16(24)20(22)19(13)21/h2-3,5-7,9-11,24H,4,8H2,1H3
InChIKeyQDWLTQWBAGYTPJ-UHFFFAOYSA-N
XLogP6.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichloro-4-hydroxyphenyl)-1-[5-(4-methylsulfanylphenyl)thiophen-2-yl]propan-1-one?
The IUPAC name of 3-(2,3-dichloro-4-hydroxyphenyl)-1-[5-(4-methylsulfanylphenyl)thiophen-2-yl]propan-1-one (CID 59180311) is 3-(2,3-dichloro-4-hydroxyphenyl)-1-[5-(4-methylsulfanylphenyl)thiophen-2-yl]propan-1-one.
What is the SMILES notation for 3-(2,3-dichloro-4-hydroxyphenyl)-1-[5-(4-methylsulfanylphenyl)thiophen-2-yl]propan-1-one?
The canonical SMILES for 3-(2,3-dichloro-4-hydroxyphenyl)-1-[5-(4-methylsulfanylphenyl)thiophen-2-yl]propan-1-one is CSc1ccc(-c2ccc(C(=O)CCc3ccc(O)c(Cl)c3Cl)s2)cc1.
What is the InChIKey of 3-(2,3-dichloro-4-hydroxyphenyl)-1-[5-(4-methylsulfanylphenyl)thiophen-2-yl]propan-1-one?
The InChIKey is QDWLTQWBAGYTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O2S2/c1-25-14-6-2-12(3-7-14)17-10-11-18(26-17)15(23)8-4-13-5-9-16(24)20(22)19(13)21/h2-3,5-7,9-11,24H,4,8H2,1H3.
What are the key properties of 3-(2,3-dichloro-4-hydroxyphenyl)-1-[5-(4-methylsulfanylphenyl)thiophen-2-yl]propan-1-one?
3-(2,3-dichloro-4-hydroxyphenyl)-1-[5-(4-methylsulfanylphenyl)thiophen-2-yl]propan-1-one has a molecular weight of 423.39 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichloro-4-hydroxyphenyl)-1-[5-(4-methylsulfanylphenyl)thiophen-2-yl]propan-1-one is sourced from PubChem (CID 59180311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).