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

C14H17FN2O3S — CID 61111666

IUPACethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)c1cc(N)ccc1F
InChIInChI=1S/C14H17FN2O3S/c1-2-20-14(19)12-8-21-6-5-17(12)13(18)10-7-9(16)3-4-11(10)15/h3-4,7,12H,2,5-6,8,16H2,1H3
InChIKeyXOMZYANIFUWHFF-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.53
Rot. Bonds3

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

ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate (PubChem CID 61111666) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate
PubChem CID61111666
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Nameethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)c1cc(N)ccc1F
InChIInChI=1S/C14H17FN2O3S/c1-2-20-14(19)12-8-21-6-5-17(12)13(18)10-7-9(16)3-4-11(10)15/h3-4,7,12H,2,5-6,8,16H2,1H3
InChIKeyXOMZYANIFUWHFF-UHFFFAOYSA-N
XLogP1.53
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.53
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

ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate
CID 60718033
ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate
CID 106686228
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-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate
CID 60716375
ethyl 4-(2-amino-6-chlorobenzoyl)thiomorpholine-3-carboxylate
CID 63658424
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
ethyl 4-[(4-chlorophenyl)carbamoyl]thiomorpholine-3-carboxylate
CID 23343409
ethyl 1-(5-amino-2-methylbenzoyl)piperidine-2-carboxylate
CID 61290033
4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 82904926
ethyl 4-[4-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
CID 18146577
ethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
CID 18146556

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate (CID 61111666) is ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)c1cc(N)ccc1F.
What is the InChIKey of ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate?
The InChIKey is XOMZYANIFUWHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-2-20-14(19)12-8-21-6-5-17(12)13(18)10-7-9(16)3-4-11(10)15/h3-4,7,12H,2,5-6,8,16H2,1H3.
What are the key properties of ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate?
ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 61111666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).