ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate

C14H13ClN2O2S — CID 107198798

IUPACethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1Sc1ccncc1
InChIInChI=1S/C14H13ClN2O2S/c1-2-19-14(18)11-7-9(16)8-12(15)13(11)20-10-3-5-17-6-4-10/h3-8H,2,16H2,1H3
InChIKeyMNPQIEPAMAUDSI-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.65
Rot. Bonds4

About ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate

ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate (PubChem CID 107198798) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate
PubChem CID107198798
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Nameethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1Sc1ccncc1
InChIInChI=1S/C14H13ClN2O2S/c1-2-19-14(18)11-7-9(16)8-12(15)13(11)20-10-3-5-17-6-4-10/h3-8H,2,16H2,1H3
InChIKeyMNPQIEPAMAUDSI-UHFFFAOYSA-N
XLogP3.65
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.65
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

5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid
CID 107198800
ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate
CID 107198413
ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
CID 107198511
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 2-amino-3-pyridin-4-ylsulfanylbenzoate
CID 115547690
ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate
CID 107198552
methyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate
CID 107198403
ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate
CID 46317836
methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
CID 107198752
5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid
CID 107198430
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate (CID 107198798) is ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate is CCOC(=O)c1cc(N)cc(Cl)c1Sc1ccncc1.
What is the InChIKey of ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate?
The InChIKey is MNPQIEPAMAUDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-2-19-14(18)11-7-9(16)8-12(15)13(11)20-10-3-5-17-6-4-10/h3-8H,2,16H2,1H3.
What are the key properties of ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate?
ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate has a molecular weight of 308.79 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate is sourced from PubChem (CID 107198798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).