ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate

C13H16ClNO4S — CID 107198552

IUPACethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1SCCC(=O)OC
InChIInChI=1S/C13H16ClNO4S/c1-3-19-13(17)9-6-8(15)7-10(14)12(9)20-5-4-11(16)18-2/h6-7H,3-5,15H2,1-2H3
InChIKeyHGUZZJUAKNPSLD-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.75
Rot. Bonds6

About ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate

ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate (PubChem CID 107198552) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate
PubChem CID107198552
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Nameethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1SCCC(=O)OC
InChIInChI=1S/C13H16ClNO4S/c1-3-19-13(17)9-6-8(15)7-10(14)12(9)20-5-4-11(16)18-2/h6-7H,3-5,15H2,1-2H3
InChIKeyHGUZZJUAKNPSLD-UHFFFAOYSA-N
XLogP2.75
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-amino-2-carbamoyl-6-chlorophenyl)sulfanylacetate
CID 107198568
ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate
CID 107198413
ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate
CID 107198798
5-amino-2-butylsulfanyl-3-chlorobenzamide
CID 107198550
ethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate
CID 107198820
methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate
CID 112648758
ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
CID 107198756
ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate
CID 107196669
ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
CID 107198511
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 5-amino-3-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzoate
CID 107195377

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate (CID 107198552) is ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate is CCOC(=O)c1cc(N)cc(Cl)c1SCCC(=O)OC.
What is the InChIKey of ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate?
The InChIKey is HGUZZJUAKNPSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-3-19-13(17)9-6-8(15)7-10(14)12(9)20-5-4-11(16)18-2/h6-7H,3-5,15H2,1-2H3.
What are the key properties of ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate?
ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate has a molecular weight of 317.79 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate is sourced from PubChem (CID 107198552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).