[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C18H19ClN2O4S — CID 7634724

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H19ClN2O4S/c1-9-5-6-13(7-14(9)19)21-15(23)8-25-18(24)16-10(2)11(3)26-17(16)20-12(4)22/h5-7H,8H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyOECPDMZBAJKGCP-UHFFFAOYSA-N
MW394.88 g/mol
LogP4.08
Rot. Bonds5

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7634724) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID7634724
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H19ClN2O4S/c1-9-5-6-13(7-14(9)19)21-15(23)8-25-18(24)16-10(2)11(3)26-17(16)20-12(4)22/h5-7H,8H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyOECPDMZBAJKGCP-UHFFFAOYSA-N
XLogP4.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7235492
[2-(4-ethylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483579
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483536
[2-(2-chloroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2339854
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7306281
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723787
[2-(3-nitroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483626
4-O-[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198709
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4854437
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483554
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2715202

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 7634724) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is OECPDMZBAJKGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-9-5-6-13(7-14(9)19)21-15(23)8-25-18(24)16-10(2)11(3)26-17(16)20-12(4)22/h5-7H,8H2,1-4H3,(H,20,22)(H,21,23).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 394.88 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7634724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).