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[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate

C17H16F2N2O4S — CID 8631052

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate
SMILESO=C(COC(=O)CCc1ccsc1)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O4S/c18-13-3-2-12(7-14(13)19)21-15(22)8-20-16(23)9-25-17(24)4-1-11-5-6-26-10-11/h2-3,5-7,10H,1,4,8-9H2,(H,20,23)(H,21,22)
InChIKeyMJUJFHUZAYDRAE-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.26
Rot. Bonds8

About [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate (PubChem CID 8631052) has the molecular formula C17H16F2N2O4S and a molecular weight of 382.39 g/mol. Its IUPAC name is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate
PubChem CID8631052
Molecular FormulaC17H16F2N2O4S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate
SMILESO=C(COC(=O)CCc1ccsc1)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O4S/c18-13-3-2-12(7-14(13)19)21-15(22)8-20-16(23)9-25-17(24)4-1-11-5-6-26-10-11/h2-3,5-7,10H,1,4,8-9H2,(H,20,23)(H,21,22)
InChIKeyMJUJFHUZAYDRAE-UHFFFAOYSA-N
XLogP2.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate (CID 8631052) is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate is O=C(COC(=O)CCc1ccsc1)NCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate?
The InChIKey is MJUJFHUZAYDRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O4S/c18-13-3-2-12(7-14(13)19)21-15(22)8-20-16(23)9-25-17(24)4-1-11-5-6-26-10-11/h2-3,5-7,10H,1,4,8-9H2,(H,20,23)(H,21,22).
What are the key properties of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate?
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate has a molecular weight of 382.39 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 8631052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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