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

C18H13ClO4S — CID 8508520

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc3ccccc3s2)cc1Cl
InChIInChI=1S/C18H13ClO4S/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/h2-9H,10H2,1H3
InChIKeyMHLWJNBFMLIACD-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.60
Rot. Bonds5

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

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate (PubChem CID 8508520) has the molecular formula C18H13ClO4S and a molecular weight of 360.82 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate
PubChem CID8508520
Molecular FormulaC18H13ClO4S
Molecular Weight360.82 g/mol
Exact Mass360.02
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc3ccccc3s2)cc1Cl
InChIInChI=1S/C18H13ClO4S/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/h2-9H,10H2,1H3
InChIKeyMHLWJNBFMLIACD-UHFFFAOYSA-N
XLogP4.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7489791
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7626940
4-O-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7488857
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887199
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7628811
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate
CID 7626583
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631995
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8544059
1-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxyethanone
CID 7627379
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7489187
(2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate
CID 27845824
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate (CID 8508520) is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate is COc1ccc(C(=O)COC(=O)c2cc3ccccc3s2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is MHLWJNBFMLIACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO4S/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/h2-9H,10H2,1H3.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 360.82 g/mol, XLogP of 4.60, 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] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8508520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).