ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate

C14H15BrFNO3S — CID 60718033

IUPACethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C14H15BrFNO3S/c1-2-20-14(19)12-8-21-6-5-17(12)13(18)10-7-9(15)3-4-11(10)16/h3-4,7,12H,2,5-6,8H2,1H3
InChIKeyJTQKVEZTILRVNQ-UHFFFAOYSA-N
MW376.25 g/mol
LogP2.71
Rot. Bonds3

About ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate

ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate (PubChem CID 60718033) has the molecular formula C14H15BrFNO3S and a molecular weight of 376.25 g/mol. Its IUPAC name is ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate
PubChem CID60718033
Molecular FormulaC14H15BrFNO3S
Molecular Weight376.25 g/mol
Exact Mass374.99
IUPAC Nameethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C14H15BrFNO3S/c1-2-20-14(19)12-8-21-6-5-17(12)13(18)10-7-9(15)3-4-11(10)16/h3-4,7,12H,2,5-6,8H2,1H3
InChIKeyJTQKVEZTILRVNQ-UHFFFAOYSA-N
XLogP2.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate
CID 61111666
(5-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377955
ethyl 1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxylate
CID 28826033
ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate
CID 106686228
(5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone
CID 103595395
ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate
CID 60716375
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-[(4-chlorophenyl)carbamoyl]thiomorpholine-3-carboxylate
CID 23343409
4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901340
ethyl 4-[4-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
CID 18146577

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate (CID 60718033) is ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)c1cc(Br)ccc1F.
What is the InChIKey of ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate?
The InChIKey is JTQKVEZTILRVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO3S/c1-2-20-14(19)12-8-21-6-5-17(12)13(18)10-7-9(15)3-4-11(10)16/h3-4,7,12H,2,5-6,8H2,1H3.
What are the key properties of ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate?
ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate has a molecular weight of 376.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 60718033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).