ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate

C13H13NO2S2 — CID 112579955

IUPACethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate
SMILESCCOC(=O)c1cccc(N)c1Sc1cccs1
InChIInChI=1S/C13H13NO2S2/c1-2-16-13(15)9-5-3-6-10(14)12(9)18-11-7-4-8-17-11/h3-8H,2,14H2,1H3
InChIKeyNHWCITXSCAFBQV-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.66
Rot. Bonds4

About ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate

ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate (PubChem CID 112579955) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate
PubChem CID112579955
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Nameethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate
SMILESCCOC(=O)c1cccc(N)c1Sc1cccs1
InChIInChI=1S/C13H13NO2S2/c1-2-16-13(15)9-5-3-6-10(14)12(9)18-11-7-4-8-17-11/h3-8H,2,14H2,1H3
InChIKeyNHWCITXSCAFBQV-UHFFFAOYSA-N
XLogP3.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate
CID 115935953
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ethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate
CID 112580244
ethyl 3-amino-2-(2,5-dimethylphenyl)sulfanylbenzoate
CID 115935926
ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate
CID 115935992
ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate
CID 115935990
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540
3-amino-2-ethoxycarbonylbenzoic acid
CID 91873809
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578791
ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate
CID 115547690

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate?
The IUPAC name of ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate (CID 112579955) is ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate.
What is the SMILES notation for ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate?
The canonical SMILES for ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate is CCOC(=O)c1cccc(N)c1Sc1cccs1.
What is the InChIKey of ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate?
The InChIKey is NHWCITXSCAFBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-2-16-13(15)9-5-3-6-10(14)12(9)18-11-7-4-8-17-11/h3-8H,2,14H2,1H3.
What are the key properties of ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate?
ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate has a molecular weight of 279.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate is sourced from PubChem (CID 112579955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).