[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C19H10Cl2O4S — CID 23938359

IUPAC[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(Cl)ccc2c1Cl)c1cc2ccccc2o1
InChIInChI=1S/C19H10Cl2O4S/c20-11-5-6-12-16(8-11)26-18(17(12)21)19(23)24-9-13(22)15-7-10-3-1-2-4-14(10)25-15/h1-8H,9H2
InChIKeyCRPLMWVQEFPDFH-UHFFFAOYSA-N
MW405.26 g/mol
LogP5.99
Rot. Bonds4

About [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 23938359) has the molecular formula C19H10Cl2O4S and a molecular weight of 405.26 g/mol. Its IUPAC name is [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID23938359
Molecular FormulaC19H10Cl2O4S
Molecular Weight405.26 g/mol
Exact Mass403.97
IUPAC Name[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(Cl)ccc2c1Cl)c1cc2ccccc2o1
InChIInChI=1S/C19H10Cl2O4S/c20-11-5-6-12-16(8-11)26-18(17(12)21)19(23)24-9-13(22)15-7-10-3-1-2-4-14(10)25-15/h1-8H,9H2
InChIKeyCRPLMWVQEFPDFH-UHFFFAOYSA-N
XLogP5.99
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.26
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3975527
(2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3515601
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744
[2-(2-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 5008110
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23965063
(2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2454859
[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2346729
3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide
CID 16639718
1-(1-benzofuran-2-yl)-2-(3,5-dichlorophenoxy)ethanone
CID 60623980
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 8761668
[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3635344
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 8761731

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 23938359) is [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2cc(Cl)ccc2c1Cl)c1cc2ccccc2o1.
What is the InChIKey of [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is CRPLMWVQEFPDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2O4S/c20-11-5-6-12-16(8-11)26-18(17(12)21)19(23)24-9-13(22)15-7-10-3-1-2-4-14(10)25-15/h1-8H,9H2.
What are the key properties of [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 405.26 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23938359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).