ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate

C13H12ClN3O3S — CID 107198511

IUPACethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1Sc1nccc(=O)[nH]1
InChIInChI=1S/C13H12ClN3O3S/c1-2-20-12(19)8-5-7(15)6-9(14)11(8)21-13-16-4-3-10(18)17-13/h3-6H,2,15H2,1H3,(H,16,17,18)
InChIKeyPJGQSAIAXMKGAI-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.33
Rot. Bonds4

About ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate

ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate (PubChem CID 107198511) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
PubChem CID107198511
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Nameethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1Sc1nccc(=O)[nH]1
InChIInChI=1S/C13H12ClN3O3S/c1-2-20-12(19)8-5-7(15)6-9(14)11(8)21-13-16-4-3-10(18)17-13/h3-6H,2,15H2,1H3,(H,16,17,18)
InChIKeyPJGQSAIAXMKGAI-UHFFFAOYSA-N
XLogP2.33
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 107198513
ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate
CID 107198798
ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate
CID 107198413
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-(3-methoxy-3-oxopropyl)sulfanylbenzoate
CID 107198552
ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
CID 135970719
methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
CID 107198752
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 112678587
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate (CID 107198511) is ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate is CCOC(=O)c1cc(N)cc(Cl)c1Sc1nccc(=O)[nH]1.
What is the InChIKey of ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate?
The InChIKey is PJGQSAIAXMKGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-2-20-12(19)8-5-7(15)6-9(14)11(8)21-13-16-4-3-10(18)17-13/h3-6H,2,15H2,1H3,(H,16,17,18).
What are the key properties of ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate?
ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate has a molecular weight of 325.78 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate is sourced from PubChem (CID 107198511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).