ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate

C13H15ClN2O3S — CID 60716375

IUPACethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)c1cc(Cl)ccn1
InChIInChI=1S/C13H15ClN2O3S/c1-2-19-13(18)11-8-20-6-5-16(11)12(17)10-7-9(14)3-4-15-10/h3-4,7,11H,2,5-6,8H2,1H3
InChIKeyHBZJYVMXTSXKEV-UHFFFAOYSA-N
MW314.79 g/mol
LogP1.86
Rot. Bonds3

About ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate

ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate (PubChem CID 60716375) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate
PubChem CID60716375
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Nameethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)c1cc(Cl)ccn1
InChIInChI=1S/C13H15ClN2O3S/c1-2-19-13(18)11-8-20-6-5-16(11)12(17)10-7-9(14)3-4-15-10/h3-4,7,11H,2,5-6,8H2,1H3
InChIKeyHBZJYVMXTSXKEV-UHFFFAOYSA-N
XLogP1.86
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate
CID 106686228
ethyl (3R)-4-(5-methoxycarbonylpyridine-2-carbonyl)thiomorpholine-3-carboxylate
CID 51934224
ethyl 1-(4-chloropyridine-2-carbonyl)piperidine-4-carboxylate
CID 43216980
ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate
CID 61111666
ethyl 4-(2-amino-6-chlorobenzoyl)thiomorpholine-3-carboxylate
CID 63658424
ethyl 4-[(4-chlorophenyl)carbamoyl]thiomorpholine-3-carboxylate
CID 23343409
ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate
CID 60718033
ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate
CID 42936046
ethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
CID 18146581
ethyl 4-(4-amino-5-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylate
CID 61113750
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate (CID 60716375) is ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)c1cc(Cl)ccn1.
What is the InChIKey of ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate?
The InChIKey is HBZJYVMXTSXKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c1-2-19-13(18)11-8-20-6-5-16(11)12(17)10-7-9(14)3-4-15-10/h3-4,7,11H,2,5-6,8H2,1H3.
What are the key properties of ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate?
ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate has a molecular weight of 314.79 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 60716375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).