ethyl 4-[[2-(3-oxothiomorpholin-2-yl)acetyl]amino]benzoate

C15H18N2O4S — CID 666240

IUPACethyl 4-[[2-(3-oxothiomorpholin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2SCCNC2=O)cc1
InChIInChI=1S/C15H18N2O4S/c1-2-21-15(20)10-3-5-11(6-4-10)17-13(18)9-12-14(19)16-7-8-22-12/h3-6,12H,2,7-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyFZNMSKOVKJFGGH-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.42
Rot. Bonds5

About ethyl 4-[[2-(3-oxothiomorpholin-2-yl)acetyl]amino]benzoate

ethyl 4-[[2-(3-oxothiomorpholin-2-yl)acetyl]amino]benzoate (PubChem CID 666240) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 4-[[2-(3-oxothiomorpholin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-oxothiomorpholin-2-yl)acetyl]amino]benzoate
PubChem CID666240
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Nameethyl 4-[[2-(3-oxothiomorpholin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2SCCNC2=O)cc1
InChIInChI=1S/C15H18N2O4S/c1-2-21-15(20)10-3-5-11(6-4-10)17-13(18)9-12-14(19)16-7-8-22-12/h3-6,12H,2,7-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyFZNMSKOVKJFGGH-UHFFFAOYSA-N
XLogP1.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-oxothiomorpholin-2-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-oxothiomorpholin-2-yl)acetyl]amino]benzoate (CID 666240) is ethyl 4-[[2-(3-oxothiomorpholin-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-oxothiomorpholin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-oxothiomorpholin-2-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2SCCNC2=O)cc1.
What is the InChIKey of ethyl 4-[[2-(3-oxothiomorpholin-2-yl)acetyl]amino]benzoate?
The InChIKey is FZNMSKOVKJFGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-2-21-15(20)10-3-5-11(6-4-10)17-13(18)9-12-14(19)16-7-8-22-12/h3-6,12H,2,7-9H2,1H3,(H,16,19)(H,17,18).
What are the key properties of ethyl 4-[[2-(3-oxothiomorpholin-2-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(3-oxothiomorpholin-2-yl)acetyl]amino]benzoate has a molecular weight of 322.39 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-oxothiomorpholin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 666240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).