ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate

C14H17F2NO3S — CID 60665471

IUPACethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO3S/c1-2-20-14(19)4-3-7-17-13(18)9-21-10-5-6-11(15)12(16)8-10/h5-6,8H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyIFJFMBLYQOKJOX-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.52
Rot. Bonds8

About ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate

ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate (PubChem CID 60665471) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate
PubChem CID60665471
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Nameethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO3S/c1-2-20-14(19)4-3-7-17-13(18)9-21-10-5-6-11(15)12(16)8-10/h5-6,8H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyIFJFMBLYQOKJOX-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate
CID 79126751
ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103
2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide
CID 119432812
2-(3,4-difluorophenyl)sulfanyl-N-(5-hydroxypentyl)acetamide
CID 107319095
N-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 78811528
ethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate
CID 43303930
2-(3,4-difluorophenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 78810219
ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate
CID 60648232
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate
CID 78909876
ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate
CID 65100634
ethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 2402008

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate (CID 60665471) is ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1ccc(F)c(F)c1.
What is the InChIKey of ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate?
The InChIKey is IFJFMBLYQOKJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-2-20-14(19)4-3-7-17-13(18)9-21-10-5-6-11(15)12(16)8-10/h5-6,8H,2-4,7,9H2,1H3,(H,17,18).
What are the key properties of ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate?
ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate has a molecular weight of 317.36 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate is sourced from PubChem (CID 60665471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).