ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate

C16H14N2O2S — CID 91878316

IUPACethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate
SMILESCCOC(=O)c1cc(C#N)ccc1Sc1ccc(N)cc1
InChIInChI=1S/C16H14N2O2S/c1-2-20-16(19)14-9-11(10-17)3-8-15(14)21-13-6-4-12(18)5-7-13/h3-9H,2,18H2,1H3
InChIKeyWUGBOFLLVCAGFJ-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.47
Rot. Bonds4

About ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate

ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate (PubChem CID 91878316) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate.

Molecular Properties

Compound Nameethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate
PubChem CID91878316
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Nameethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate
SMILESCCOC(=O)c1cc(C#N)ccc1Sc1ccc(N)cc1
InChIInChI=1S/C16H14N2O2S/c1-2-20-16(19)14-9-11(10-17)3-8-15(14)21-13-6-4-12(18)5-7-13/h3-9H,2,18H2,1H3
InChIKeyWUGBOFLLVCAGFJ-UHFFFAOYSA-N
XLogP3.47
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.47
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

4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878266
ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate
CID 91877262
2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid
CID 91878314
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878310
ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate
CID 134645141
methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
CID 91878202
4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878776
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate?
The IUPAC name of ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate (CID 91878316) is ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate.
What is the SMILES notation for ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate?
The canonical SMILES for ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate is CCOC(=O)c1cc(C#N)ccc1Sc1ccc(N)cc1.
What is the InChIKey of ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate?
The InChIKey is WUGBOFLLVCAGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-2-20-16(19)14-9-11(10-17)3-8-15(14)21-13-6-4-12(18)5-7-13/h3-9H,2,18H2,1H3.
What are the key properties of ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate?
ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate has a molecular weight of 298.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate is sourced from PubChem (CID 91878316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).