ethyl 3-benzylsulfanyl-2-[(2,5-difluorophenyl)carbamoylamino]propanoate

C19H20F2N2O3S — CID 3782001

IUPACethyl 3-benzylsulfanyl-2-[(2,5-difluorophenyl)carbamoylamino]propanoate
SMILESCCOC(=O)C(CSCc1ccccc1)NC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C19H20F2N2O3S/c1-2-26-18(24)17(12-27-11-13-6-4-3-5-7-13)23-19(25)22-16-10-14(20)8-9-15(16)21/h3-10,17H,2,11-12H2,1H3,(H2,22,23,25)
InChIKeyUEEDOCRBVGDUGL-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.95
Rot. Bonds8

About ethyl 3-benzylsulfanyl-2-[(2,5-difluorophenyl)carbamoylamino]propanoate

ethyl 3-benzylsulfanyl-2-[(2,5-difluorophenyl)carbamoylamino]propanoate (PubChem CID 3782001) has the molecular formula C19H20F2N2O3S and a molecular weight of 394.44 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-2-[(2,5-difluorophenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-2-[(2,5-difluorophenyl)carbamoylamino]propanoate
PubChem CID3782001
Molecular FormulaC19H20F2N2O3S
Molecular Weight394.44 g/mol
Exact Mass394.12
IUPAC Nameethyl 3-benzylsulfanyl-2-[(2,5-difluorophenyl)carbamoylamino]propanoate
SMILESCCOC(=O)C(CSCc1ccccc1)NC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C19H20F2N2O3S/c1-2-26-18(24)17(12-27-11-13-6-4-3-5-7-13)23-19(25)22-16-10-14(20)8-9-15(16)21/h3-10,17H,2,11-12H2,1H3,(H2,22,23,25)
InChIKeyUEEDOCRBVGDUGL-UHFFFAOYSA-N
XLogP3.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfanyl-2-[(2,5-difluorophenyl)carbamoylamino]propanoate?
The IUPAC name of ethyl 3-benzylsulfanyl-2-[(2,5-difluorophenyl)carbamoylamino]propanoate (CID 3782001) is ethyl 3-benzylsulfanyl-2-[(2,5-difluorophenyl)carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-2-[(2,5-difluorophenyl)carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-benzylsulfanyl-2-[(2,5-difluorophenyl)carbamoylamino]propanoate is CCOC(=O)C(CSCc1ccccc1)NC(=O)Nc1cc(F)ccc1F.
What is the InChIKey of ethyl 3-benzylsulfanyl-2-[(2,5-difluorophenyl)carbamoylamino]propanoate?
The InChIKey is UEEDOCRBVGDUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3S/c1-2-26-18(24)17(12-27-11-13-6-4-3-5-7-13)23-19(25)22-16-10-14(20)8-9-15(16)21/h3-10,17H,2,11-12H2,1H3,(H2,22,23,25).
What are the key properties of ethyl 3-benzylsulfanyl-2-[(2,5-difluorophenyl)carbamoylamino]propanoate?
ethyl 3-benzylsulfanyl-2-[(2,5-difluorophenyl)carbamoylamino]propanoate has a molecular weight of 394.44 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfanyl-2-[(2,5-difluorophenyl)carbamoylamino]propanoate is sourced from PubChem (CID 3782001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).