ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate

C16H23NO4S — CID 650071

IUPACethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate
SMILESCCCCOc1ccc(NC(=O)CSCC(=O)OCC)cc1
InChIInChI=1S/C16H23NO4S/c1-3-5-10-21-14-8-6-13(7-9-14)17-15(18)11-22-12-16(19)20-4-2/h6-9H,3-5,10-12H2,1-2H3,(H,17,18)
InChIKeyHTWLZRHWJNVZHO-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.10
Rot. Bonds10

About ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate

ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 650071) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate
PubChem CID650071
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Nameethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate
SMILESCCCCOc1ccc(NC(=O)CSCC(=O)OCC)cc1
InChIInChI=1S/C16H23NO4S/c1-3-5-10-21-14-8-6-13(7-9-14)17-15(18)11-22-12-16(19)20-4-2/h6-9H,3-5,10-12H2,1-2H3,(H,17,18)
InChIKeyHTWLZRHWJNVZHO-UHFFFAOYSA-N
XLogP3.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylacetate
CID 4215614
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203
N-(4-butoxyphenyl)-2-(ethylamino)acetamide
CID 54821038
2-[3-(4-methylphenoxy)propylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731597
2-(2-amino-2-sulfanylideneethyl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 39159101
N-(4-butoxyphenyl)butanamide
CID 4939679
2-[2-(4-methylphenoxy)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731594
2-(hexadecylamino)-N-(4-propoxyphenyl)acetamide
CID 54808874
propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate
CID 8604556
2-(ethylamino)-N-(4-hexoxyphenyl)acetamide
CID 54821037
N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2175554

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate (CID 650071) is ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate is CCCCOc1ccc(NC(=O)CSCC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is HTWLZRHWJNVZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-3-5-10-21-14-8-6-13(7-9-14)17-15(18)11-22-12-16(19)20-4-2/h6-9H,3-5,10-12H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 325.43 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 650071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).