ethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate

C14H16F2N2O4S — CID 9286921

IUPACethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C14H16F2N2O4S/c1-2-22-14(21)8-23-7-13(20)17-6-12(19)18-9-3-4-10(15)11(16)5-9/h3-5H,2,6-8H2,1H3,(H,17,20)(H,18,19)
InChIKeyFRBPUAWFAJDJQJ-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.32
Rot. Bonds8

About ethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate (PubChem CID 9286921) has the molecular formula C14H16F2N2O4S and a molecular weight of 346.36 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate
PubChem CID9286921
Molecular FormulaC14H16F2N2O4S
Molecular Weight346.36 g/mol
Exact Mass346.08
IUPAC Nameethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C14H16F2N2O4S/c1-2-22-14(21)8-23-7-13(20)17-6-12(19)18-9-3-4-10(15)11(16)5-9/h3-5H,2,6-8H2,1H3,(H,17,20)(H,18,19)
InChIKeyFRBPUAWFAJDJQJ-UHFFFAOYSA-N
XLogP1.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[2-(3,4-difluoroanilino)-2-oxoethyl]carbamate
CID 113002353
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-ethoxyacetate
CID 9289649
ethyl 2-[(3,4-difluorophenyl)carbamoylamino]acetate
CID 17174426
ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate
CID 60648232
N-(3,4-difluorophenyl)-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]acetamide
CID 27772603
ethyl 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylacetate
CID 4215614
methyl N-[2-(3,4-difluoroanilino)-2-oxoethyl]carbamate
CID 47129041
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetamide
CID 26560428
ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 8604681
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 34301713
N-(3,4-difluorophenyl)propanamide
CID 4285365

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate (CID 9286921) is ethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)NCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of ethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is FRBPUAWFAJDJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O4S/c1-2-22-14(21)8-23-7-13(20)17-6-12(19)18-9-3-4-10(15)11(16)5-9/h3-5H,2,6-8H2,1H3,(H,17,20)(H,18,19).
What are the key properties of ethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 346.36 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 9286921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).