ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate

C17H19NO2S — CID 115935917

IUPACethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate
SMILESCCOC(=O)c1cccc(N)c1Sc1ccc(C)c(C)c1
InChIInChI=1S/C17H19NO2S/c1-4-20-17(19)14-6-5-7-15(18)16(14)21-13-9-8-11(2)12(3)10-13/h5-10H,4,18H2,1-3H3
InChIKeyDTOLBVYSSAMFCY-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.21
Rot. Bonds4

About ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate

ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate (PubChem CID 115935917) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate
PubChem CID115935917
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Nameethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate
SMILESCCOC(=O)c1cccc(N)c1Sc1ccc(C)c(C)c1
InChIInChI=1S/C17H19NO2S/c1-4-20-17(19)14-6-5-7-15(18)16(14)21-13-9-8-11(2)12(3)10-13/h5-10H,4,18H2,1-3H3
InChIKeyDTOLBVYSSAMFCY-UHFFFAOYSA-N
XLogP4.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.21
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 3-amino-2-(2,5-dimethylphenyl)sulfanylbenzoate
CID 115935926
ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate
CID 115935953
ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate
CID 112579955
methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate
CID 115935997
ethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate
CID 112580244
ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate
CID 115935990
ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate
CID 115935992
methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115547462
methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
CID 112579969
methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate
CID 115935930
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate?
The IUPAC name of ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate (CID 115935917) is ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate.
What is the SMILES notation for ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate?
The canonical SMILES for ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate is CCOC(=O)c1cccc(N)c1Sc1ccc(C)c(C)c1.
What is the InChIKey of ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate?
The InChIKey is DTOLBVYSSAMFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-4-20-17(19)14-6-5-7-15(18)16(14)21-13-9-8-11(2)12(3)10-13/h5-10H,4,18H2,1-3H3.
What are the key properties of ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate?
ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate has a molecular weight of 301.41 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate is sourced from PubChem (CID 115935917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).