[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C19H14Cl2O3S — CID 3975527

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c1
InChIInChI=1S/C19H14Cl2O3S/c1-10-3-4-11(2)14(7-10)15(22)9-24-19(23)18-17(21)13-6-5-12(20)8-16(13)25-18/h3-8H,9H2,1-2H3
InChIKeyNPBNDOWUTMQZNN-UHFFFAOYSA-N
MW393.29 g/mol
LogP5.86
Rot. Bonds4

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 3975527) has the molecular formula C19H14Cl2O3S and a molecular weight of 393.29 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID3975527
Molecular FormulaC19H14Cl2O3S
Molecular Weight393.29 g/mol
Exact Mass392.00
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c1
InChIInChI=1S/C19H14Cl2O3S/c1-10-3-4-11(2)14(7-10)15(22)9-24-19(23)18-17(21)13-6-5-12(20)8-16(13)25-18/h3-8H,9H2,1-2H3
InChIKeyNPBNDOWUTMQZNN-UHFFFAOYSA-N
XLogP5.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.29
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 5237469
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 4223879
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23938359
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3386853
ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate
CID 831402
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
(2-tert-butyl-5-methylphenyl) 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2460949
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3294371
(2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3515601
[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3635344

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 3975527) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is NPBNDOWUTMQZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2O3S/c1-10-3-4-11(2)14(7-10)15(22)9-24-19(23)18-17(21)13-6-5-12(20)8-16(13)25-18/h3-8H,9H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 393.29 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3975527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).