ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate

C15H13Cl2NO2S — CID 107198413

IUPACethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1Sc1ccccc1Cl
InChIInChI=1S/C15H13Cl2NO2S/c1-2-20-15(19)10-7-9(18)8-12(17)14(10)21-13-6-4-3-5-11(13)16/h3-8H,2,18H2,1H3
InChIKeyRAPALXKPLAFHJK-UHFFFAOYSA-N
MW342.25 g/mol
LogP4.90
Rot. Bonds4

About ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate

ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate (PubChem CID 107198413) has the molecular formula C15H13Cl2NO2S and a molecular weight of 342.25 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate
PubChem CID107198413
Molecular FormulaC15H13Cl2NO2S
Molecular Weight342.25 g/mol
Exact Mass341.00
IUPAC Nameethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1Sc1ccccc1Cl
InChIInChI=1S/C15H13Cl2NO2S/c1-2-20-15(19)10-7-9(18)8-12(17)14(10)21-13-6-4-3-5-11(13)16/h3-8H,2,18H2,1H3
InChIKeyRAPALXKPLAFHJK-UHFFFAOYSA-N
XLogP4.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.90
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

5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoic acid
CID 107198419
ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate
CID 107198798
ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
CID 107198756
ethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate
CID 107198820
ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
CID 107198511
5-amino-3-chloro-2-(2-methoxyphenyl)sulfanylbenzamide
CID 107198624
ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate
CID 107198552
5-amino-3-chloro-2-(2,5-dimethylphenyl)sulfanylbenzamide
CID 107198489
ethyl 5-(2-chlorophenyl)sulfanyl-3-methyl-1,2-dihydrotriazole-4-carboxylate
CID 139449046
ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate
CID 107197294
ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
CID 102105830
ethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate
CID 107193729

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate (CID 107198413) is ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate is CCOC(=O)c1cc(N)cc(Cl)c1Sc1ccccc1Cl.
What is the InChIKey of ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate?
The InChIKey is RAPALXKPLAFHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2S/c1-2-20-15(19)10-7-9(18)8-12(17)14(10)21-13-6-4-3-5-11(13)16/h3-8H,2,18H2,1H3.
What are the key properties of ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate?
ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate has a molecular weight of 342.25 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate is sourced from PubChem (CID 107198413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).