[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

C18H18ClNO4S — CID 7555394

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCOc1ccc(NC(=O)COC(=O)CSc2ccccc2C)cc1Cl
InChIInChI=1S/C18H18ClNO4S/c1-12-5-3-4-6-16(12)25-11-18(22)24-10-17(21)20-13-7-8-15(23-2)14(19)9-13/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyXCEYVVWXCQORQE-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.93
Rot. Bonds7

About [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 7555394) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID7555394
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCOc1ccc(NC(=O)COC(=O)CSc2ccccc2C)cc1Cl
InChIInChI=1S/C18H18ClNO4S/c1-12-5-3-4-6-16(12)25-11-18(22)24-10-17(21)20-13-7-8-15(23-2)14(19)9-13/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyXCEYVVWXCQORQE-UHFFFAOYSA-N
XLogP3.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-acetamidoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229480
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065875
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555281
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229656
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352683
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9273717
N-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-ylsulfanylacetamide
CID 39922104
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229636
N-(3-bromo-4-methoxyphenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 4163555
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555273
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523988
N-(3-chloro-4-methoxyphenyl)-2-(2-hydroxyphenoxy)acetamide
CID 2712886

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (CID 7555394) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is COc1ccc(NC(=O)COC(=O)CSc2ccccc2C)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is XCEYVVWXCQORQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-12-5-3-4-6-16(12)25-11-18(22)24-10-17(21)20-13-7-8-15(23-2)14(19)9-13/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 379.87 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 7555394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).