ethyl 4-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]benzoate

C16H20N2O4S2 — CID 1008327

IUPACethyl 4-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC(=S)N2CCOCC2)cc1
InChIInChI=1S/C16H20N2O4S2/c1-2-22-15(20)12-3-5-13(6-4-12)17-14(19)11-24-16(23)18-7-9-21-10-8-18/h3-6H,2,7-11H2,1H3,(H,17,19)
InChIKeyMEILAUMSWBIUQG-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.15
Rot. Bonds5

About ethyl 4-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]benzoate

ethyl 4-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]benzoate (PubChem CID 1008327) has the molecular formula C16H20N2O4S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 4-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]benzoate
PubChem CID1008327
Molecular FormulaC16H20N2O4S2
Molecular Weight368.48 g/mol
Exact Mass368.09
IUPAC Nameethyl 4-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC(=S)N2CCOCC2)cc1
InChIInChI=1S/C16H20N2O4S2/c1-2-22-15(20)12-3-5-13(6-4-12)17-14(19)11-24-16(23)18-7-9-21-10-8-18/h3-6H,2,7-11H2,1H3,(H,17,19)
InChIKeyMEILAUMSWBIUQG-UHFFFAOYSA-N
XLogP2.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]benzoate (CID 1008327) is ethyl 4-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSC(=S)N2CCOCC2)cc1.
What is the InChIKey of ethyl 4-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]benzoate?
The InChIKey is MEILAUMSWBIUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S2/c1-2-22-15(20)12-3-5-13(6-4-12)17-14(19)11-24-16(23)18-7-9-21-10-8-18/h3-6H,2,7-11H2,1H3,(H,17,19).
What are the key properties of ethyl 4-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]benzoate?
ethyl 4-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]benzoate has a molecular weight of 368.48 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(morpholine-4-carbothioylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 1008327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).