ethyl 2-amino-3-cyclopentylsulfanylbenzoate

C14H19NO2S — CID 113333459

IUPACethyl 2-amino-3-cyclopentylsulfanylbenzoate
SMILESCCOC(=O)c1cccc(SC2CCCC2)c1N
InChIInChI=1S/C14H19NO2S/c1-2-17-14(16)11-8-5-9-12(13(11)15)18-10-6-3-4-7-10/h5,8-10H,2-4,6-7,15H2,1H3
InChIKeyHXKKVDINNYPMJH-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.48
Rot. Bonds4

About ethyl 2-amino-3-cyclopentylsulfanylbenzoate

ethyl 2-amino-3-cyclopentylsulfanylbenzoate (PubChem CID 113333459) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is ethyl 2-amino-3-cyclopentylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-cyclopentylsulfanylbenzoate
PubChem CID113333459
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Nameethyl 2-amino-3-cyclopentylsulfanylbenzoate
SMILESCCOC(=O)c1cccc(SC2CCCC2)c1N
InChIInChI=1S/C14H19NO2S/c1-2-17-14(16)11-8-5-9-12(13(11)15)18-10-6-3-4-7-10/h5,8-10H,2-4,6-7,15H2,1H3
InChIKeyHXKKVDINNYPMJH-UHFFFAOYSA-N
XLogP3.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.48
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

methyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 115547626
ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate
CID 115547630
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CID 117415561
ethyl 2-amino-5-cyclopentylsulfanylbenzoate
CID 63115514
ethyl 2-amino-3-(cyclopentylmethoxy)benzoate
CID 115547349
ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate
CID 115547690
ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate
CID 115545224
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409
ethyl 3-amino-2-[cyclohexyl(methyl)amino]benzoate
CID 115933967
ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate
CID 63831939
ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate
CID 104691272

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-cyclopentylsulfanylbenzoate?
The IUPAC name of ethyl 2-amino-3-cyclopentylsulfanylbenzoate (CID 113333459) is ethyl 2-amino-3-cyclopentylsulfanylbenzoate.
What is the SMILES notation for ethyl 2-amino-3-cyclopentylsulfanylbenzoate?
The canonical SMILES for ethyl 2-amino-3-cyclopentylsulfanylbenzoate is CCOC(=O)c1cccc(SC2CCCC2)c1N.
What is the InChIKey of ethyl 2-amino-3-cyclopentylsulfanylbenzoate?
The InChIKey is HXKKVDINNYPMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-2-17-14(16)11-8-5-9-12(13(11)15)18-10-6-3-4-7-10/h5,8-10H,2-4,6-7,15H2,1H3.
What are the key properties of ethyl 2-amino-3-cyclopentylsulfanylbenzoate?
ethyl 2-amino-3-cyclopentylsulfanylbenzoate has a molecular weight of 265.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-cyclopentylsulfanylbenzoate is sourced from PubChem (CID 113333459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).