ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate

C15H21NO2S — CID 115547630

IUPACethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate
SMILESCCOC(=O)c1cccc(SCC2CCCC2)c1N
InChIInChI=1S/C15H21NO2S/c1-2-18-15(17)12-8-5-9-13(14(12)16)19-10-11-6-3-4-7-11/h5,8-9,11H,2-4,6-7,10,16H2,1H3
InChIKeyAUSWDDWCDHUAIF-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.73
Rot. Bonds5

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

ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate (PubChem CID 115547630) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate
PubChem CID115547630
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Nameethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate
SMILESCCOC(=O)c1cccc(SCC2CCCC2)c1N
InChIInChI=1S/C15H21NO2S/c1-2-18-15(17)12-8-5-9-13(14(12)16)19-10-11-6-3-4-7-11/h5,8-9,11H,2-4,6-7,10,16H2,1H3
InChIKeyAUSWDDWCDHUAIF-UHFFFAOYSA-N
XLogP3.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.73
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-3-cyclopentylsulfanylbenzoate
CID 113333459
2-amino-3-(cyclopentylmethylsulfanyl)benzamide
CID 115547631
ethyl 2-amino-3-(cyclopentylmethoxy)benzoate
CID 115547349
2-(cyclobutylmethylsulfanyl)-6-methylaniline
CID 79146458
ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate
CID 63831939
methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate
CID 106495160
ethyl 5-amino-2-(cyclopentylmethylsulfanyl)pyridine-3-carboxylate
CID 114047771
methyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 115547626
ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate
CID 115547690
3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid
CID 154163446
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067
ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate
CID 115545224

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate?
The IUPAC name of ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate (CID 115547630) is ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate?
The canonical SMILES for ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate is CCOC(=O)c1cccc(SCC2CCCC2)c1N.
What is the InChIKey of ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate?
The InChIKey is AUSWDDWCDHUAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-18-15(17)12-8-5-9-13(14(12)16)19-10-11-6-3-4-7-11/h5,8-9,11H,2-4,6-7,10,16H2,1H3.
What are the key properties of ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate?
ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate has a molecular weight of 279.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate is sourced from PubChem (CID 115547630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).