[4-(methoxycarbonylamino)thiolan-3-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

C16H16N2O6S — CID 3239854

IUPAC[4-(methoxycarbonylamino)thiolan-3-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOC(=O)NC1CSCC1OC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16N2O6S/c1-23-16(22)17-11-7-25-8-12(11)24-13(19)6-18-14(20)9-4-2-3-5-10(9)15(18)21/h2-5,11-12H,6-8H2,1H3,(H,17,22)
InChIKeyLQFFEUFPCVWAOA-UHFFFAOYSA-N
MW364.38 g/mol
LogP0.67
Rot. Bonds4

About [4-(methoxycarbonylamino)thiolan-3-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

[4-(methoxycarbonylamino)thiolan-3-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 3239854) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is [4-(methoxycarbonylamino)thiolan-3-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[4-(methoxycarbonylamino)thiolan-3-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID3239854
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name[4-(methoxycarbonylamino)thiolan-3-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOC(=O)NC1CSCC1OC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16N2O6S/c1-23-16(22)17-11-7-25-8-12(11)24-13(19)6-18-14(20)9-4-2-3-5-10(9)15(18)21/h2-5,11-12H,6-8H2,1H3,(H,17,22)
InChIKeyLQFFEUFPCVWAOA-UHFFFAOYSA-N
XLogP0.67
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(methoxycarbonylamino)thiolan-3-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [4-(methoxycarbonylamino)thiolan-3-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 3239854) is [4-(methoxycarbonylamino)thiolan-3-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [4-(methoxycarbonylamino)thiolan-3-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [4-(methoxycarbonylamino)thiolan-3-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is COC(=O)NC1CSCC1OC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [4-(methoxycarbonylamino)thiolan-3-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is LQFFEUFPCVWAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-23-16(22)17-11-7-25-8-12(11)24-13(19)6-18-14(20)9-4-2-3-5-10(9)15(18)21/h2-5,11-12H,6-8H2,1H3,(H,17,22).
What are the key properties of [4-(methoxycarbonylamino)thiolan-3-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[4-(methoxycarbonylamino)thiolan-3-yl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 364.38 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxycarbonylamino)thiolan-3-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 3239854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).