ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate

C16H21NO4S — CID 28697785

IUPACethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C16H21NO4S/c1-4-21-16(20)8-14(18)9-22-10-15(19)17-13-6-5-11(2)12(3)7-13/h5-7H,4,8-10H2,1-3H3,(H,17,19)
InChIKeyZGXXZYGPIVZJTQ-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.50
Rot. Bonds8

About ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate

ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate (PubChem CID 28697785) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate
PubChem CID28697785
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Nameethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C16H21NO4S/c1-4-21-16(20)8-14(18)9-22-10-15(19)17-13-6-5-11(2)12(3)7-13/h5-7H,4,8-10H2,1-3H3,(H,17,19)
InChIKeyZGXXZYGPIVZJTQ-UHFFFAOYSA-N
XLogP2.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 6952062
ethyl 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylacetate
CID 4215614
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate
CID 60644018
propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732140
ethyl N-[2-(3,4-dimethylanilino)-2-oxoethyl]carbamate
CID 47187195
2-(2,3-dihydroxypropylsulfanyl)-N-(3,4-dimethylphenyl)acetamide
CID 79683189
ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate
CID 650071
ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate
CID 18277337
2-[2-(3-amino-4-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 114231285
2-(butylamino)-N-(3,4-dimethylphenyl)acetamide
CID 54815382
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate (CID 28697785) is ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSCC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate?
The InChIKey is ZGXXZYGPIVZJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-4-21-16(20)8-14(18)9-22-10-15(19)17-13-6-5-11(2)12(3)7-13/h5-7H,4,8-10H2,1-3H3,(H,17,19).
What are the key properties of ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate?
ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate has a molecular weight of 323.41 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate is sourced from PubChem (CID 28697785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).