methyl 2-[(3,4-dioxo-2-thiomorpholin-4-ylcyclobuten-1-yl)amino]benzoate

C16H16N2O4S — CID 75489245

IUPACmethyl 2-[(3,4-dioxo-2-thiomorpholin-4-ylcyclobuten-1-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1c(N2CCSCC2)c(=O)c1=O
InChIInChI=1S/C16H16N2O4S/c1-22-16(21)10-4-2-3-5-11(10)17-12-13(15(20)14(12)19)18-6-8-23-9-7-18/h2-5,17H,6-9H2,1H3
InChIKeyJOESXIYJHXPTPM-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.37
Rot. Bonds4

About methyl 2-[(3,4-dioxo-2-thiomorpholin-4-ylcyclobuten-1-yl)amino]benzoate

methyl 2-[(3,4-dioxo-2-thiomorpholin-4-ylcyclobuten-1-yl)amino]benzoate (PubChem CID 75489245) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 2-[(3,4-dioxo-2-thiomorpholin-4-ylcyclobuten-1-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dioxo-2-thiomorpholin-4-ylcyclobuten-1-yl)amino]benzoate
PubChem CID75489245
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Namemethyl 2-[(3,4-dioxo-2-thiomorpholin-4-ylcyclobuten-1-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1c(N2CCSCC2)c(=O)c1=O
InChIInChI=1S/C16H16N2O4S/c1-22-16(21)10-4-2-3-5-11(10)17-12-13(15(20)14(12)19)18-6-8-23-9-7-18/h2-5,17H,6-9H2,1H3
InChIKeyJOESXIYJHXPTPM-UHFFFAOYSA-N
XLogP1.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dioxo-2-thiomorpholin-4-ylcyclobuten-1-yl)amino]benzoate?
The IUPAC name of methyl 2-[(3,4-dioxo-2-thiomorpholin-4-ylcyclobuten-1-yl)amino]benzoate (CID 75489245) is methyl 2-[(3,4-dioxo-2-thiomorpholin-4-ylcyclobuten-1-yl)amino]benzoate.
What is the SMILES notation for methyl 2-[(3,4-dioxo-2-thiomorpholin-4-ylcyclobuten-1-yl)amino]benzoate?
The canonical SMILES for methyl 2-[(3,4-dioxo-2-thiomorpholin-4-ylcyclobuten-1-yl)amino]benzoate is COC(=O)c1ccccc1Nc1c(N2CCSCC2)c(=O)c1=O.
What is the InChIKey of methyl 2-[(3,4-dioxo-2-thiomorpholin-4-ylcyclobuten-1-yl)amino]benzoate?
The InChIKey is JOESXIYJHXPTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-22-16(21)10-4-2-3-5-11(10)17-12-13(15(20)14(12)19)18-6-8-23-9-7-18/h2-5,17H,6-9H2,1H3.
What are the key properties of methyl 2-[(3,4-dioxo-2-thiomorpholin-4-ylcyclobuten-1-yl)amino]benzoate?
methyl 2-[(3,4-dioxo-2-thiomorpholin-4-ylcyclobuten-1-yl)amino]benzoate has a molecular weight of 332.38 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dioxo-2-thiomorpholin-4-ylcyclobuten-1-yl)amino]benzoate is sourced from PubChem (CID 75489245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).