ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

C15H17ClN2O4S — CID 581637

IUPACethyl 6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSC(CC(=O)Nc2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C15H17ClN2O4S/c1-2-22-15(21)11-8-23-12(14(20)18-11)7-13(19)17-10-5-3-9(16)4-6-10/h3-6,11-12H,2,7-8H2,1H3,(H,17,19)(H,18,20)
InChIKeySCFQJARPMPILHV-UHFFFAOYSA-N
MW356.83 g/mol
LogP1.83
Rot. Bonds5

About ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (PubChem CID 581637) has the molecular formula C15H17ClN2O4S and a molecular weight of 356.83 g/mol. Its IUPAC name is ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
PubChem CID581637
Molecular FormulaC15H17ClN2O4S
Molecular Weight356.83 g/mol
Exact Mass356.06
IUPAC Nameethyl 6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSC(CC(=O)Nc2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C15H17ClN2O4S/c1-2-22-15(21)11-8-23-12(14(20)18-11)7-13(19)17-10-5-3-9(16)4-6-10/h3-6,11-12H,2,7-8H2,1H3,(H,17,19)(H,18,20)
InChIKeySCFQJARPMPILHV-UHFFFAOYSA-N
XLogP1.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The IUPAC name of ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (CID 581637) is ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is CCOC(=O)C1CSC(CC(=O)Nc2ccc(Cl)cc2)C(=O)N1.
What is the InChIKey of ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The InChIKey is SCFQJARPMPILHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4S/c1-2-22-15(21)11-8-23-12(14(20)18-11)7-13(19)17-10-5-3-9(16)4-6-10/h3-6,11-12H,2,7-8H2,1H3,(H,17,19)(H,18,20).
What are the key properties of ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate has a molecular weight of 356.83 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 581637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).