ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate

C14H22N2O2S — CID 114248563

IUPACethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate
SMILESCCOC(=O)c1cccc(NCCCSCC)c1N
InChIInChI=1S/C14H22N2O2S/c1-3-18-14(17)11-7-5-8-12(13(11)15)16-9-6-10-19-4-2/h5,7-8,16H,3-4,6,9-10,15H2,1-2H3
InChIKeyNTCAMMSJMSGPAV-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.00
Rot. Bonds8

About ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate

ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate (PubChem CID 114248563) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate
PubChem CID114248563
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Nameethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate
SMILESCCOC(=O)c1cccc(NCCCSCC)c1N
InChIInChI=1S/C14H22N2O2S/c1-3-18-14(17)11-7-5-8-12(13(11)15)16-9-6-10-19-4-2/h5,7-8,16H,3-4,6,9-10,15H2,1-2H3
InChIKeyNTCAMMSJMSGPAV-UHFFFAOYSA-N
XLogP3.00
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate
CID 115545631
ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 113332560
ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 115544909
ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate
CID 115545042
ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate
CID 115546426
ethyl 2-amino-3-(2-chloroacetyl)benzoate
CID 175008428
ethyl 2-(propylamino)benzoate
CID 15662762
ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate
CID 115546612
ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate
CID 113332759
ethyl 2-amino-3-(2,6-dichloroanilino)benzoate
CID 115546399
ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate
CID 106897550
ethyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 115545216

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate?
The IUPAC name of ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate (CID 114248563) is ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate?
The canonical SMILES for ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate is CCOC(=O)c1cccc(NCCCSCC)c1N.
What is the InChIKey of ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate?
The InChIKey is NTCAMMSJMSGPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-18-14(17)11-7-5-8-12(13(11)15)16-9-6-10-19-4-2/h5,7-8,16H,3-4,6,9-10,15H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate?
ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate has a molecular weight of 282.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate is sourced from PubChem (CID 114248563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).