[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate

C18H15ClO4S — CID 55487886

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)C2Cc3ccccc3S2)cc1Cl
InChIInChI=1S/C18H15ClO4S/c1-22-15-7-6-11(8-13(15)19)14(20)10-23-18(21)17-9-12-4-2-3-5-16(12)24-17/h2-8,17H,9-10H2,1H3
InChIKeyJZDHHVVFMYGNOQ-UHFFFAOYSA-N
MW362.83 g/mol
LogP3.79
Rot. Bonds5

About [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate (PubChem CID 55487886) has the molecular formula C18H15ClO4S and a molecular weight of 362.83 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate
PubChem CID55487886
Molecular FormulaC18H15ClO4S
Molecular Weight362.83 g/mol
Exact Mass362.04
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)C2Cc3ccccc3S2)cc1Cl
InChIInChI=1S/C18H15ClO4S/c1-22-15-7-6-11(8-13(15)19)14(20)10-23-18(21)17-9-12-4-2-3-5-16(12)24-17/h2-8,17H,9-10H2,1H3
InChIKeyJZDHHVVFMYGNOQ-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7626940
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508520
4-O-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7488857
(3-chloro-4-methoxyphenyl)-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106892546
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8509480
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8544059
1-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydroindol-1-yl)ethanone
CID 43228016
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7489187
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7489258
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747947
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7627706

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate (CID 55487886) is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate is COc1ccc(C(=O)COC(=O)C2Cc3ccccc3S2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate?
The InChIKey is JZDHHVVFMYGNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO4S/c1-22-15-7-6-11(8-13(15)19)14(20)10-23-18(21)17-9-12-4-2-3-5-16(12)24-17/h2-8,17H,9-10H2,1H3.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate?
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate has a molecular weight of 362.83 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55487886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).