ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate

C15H13F2NO2S — CID 63423696

IUPACethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1cc(Sc2ccc(F)c(F)c2)ccc1N
InChIInChI=1S/C15H13F2NO2S/c1-2-20-15(19)11-7-9(4-6-14(11)18)21-10-3-5-12(16)13(17)8-10/h3-8H,2,18H2,1H3
InChIKeyPLDLPVMFGMYGGM-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.87
Rot. Bonds4

About ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate

ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate (PubChem CID 63423696) has the molecular formula C15H13F2NO2S and a molecular weight of 309.34 g/mol. Its IUPAC name is ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate
PubChem CID63423696
Molecular FormulaC15H13F2NO2S
Molecular Weight309.34 g/mol
Exact Mass309.06
IUPAC Nameethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1cc(Sc2ccc(F)c(F)c2)ccc1N
InChIInChI=1S/C15H13F2NO2S/c1-2-20-15(19)11-7-9(4-6-14(11)18)21-10-3-5-12(16)13(17)8-10/h3-8H,2,18H2,1H3
InChIKeyPLDLPVMFGMYGGM-UHFFFAOYSA-N
XLogP3.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate
CID 102925455
ethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate
CID 63424120
ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878069
4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid
CID 91878772
ethyl 2-amino-4-fluoro-5-(4-fluorophenyl)sulfanylbenzoate
CID 63423428
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
ethyl 2-amino-5-cyclopentylsulfanylbenzoate
CID 63115514
4-(3,4-difluorophenyl)sulfanylbenzene-1,2-diamine
CID 106748746
ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877185
ethyl 2-amino-5-(2,5-difluorophenoxy)benzoate
CID 63269663
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175
ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
CID 91877556

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate?
The IUPAC name of ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate (CID 63423696) is ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate.
What is the SMILES notation for ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate?
The canonical SMILES for ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate is CCOC(=O)c1cc(Sc2ccc(F)c(F)c2)ccc1N.
What is the InChIKey of ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate?
The InChIKey is PLDLPVMFGMYGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2S/c1-2-20-15(19)11-7-9(4-6-14(11)18)21-10-3-5-12(16)13(17)8-10/h3-8H,2,18H2,1H3.
What are the key properties of ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate?
ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate has a molecular weight of 309.34 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate is sourced from PubChem (CID 63423696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).