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

C18H20N2O6S — CID 4210393

IUPAC[4-(methoxycarbonylamino)thiolan-3-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCOC(=O)NC1CSCC1OC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H20N2O6S/c1-25-18(24)19-13-9-27-10-14(13)26-15(21)7-4-8-20-16(22)11-5-2-3-6-12(11)17(20)23/h2-3,5-6,13-14H,4,7-10H2,1H3,(H,19,24)
InChIKeyOKODJPFVRVYCFG-UHFFFAOYSA-N
MW392.43 g/mol
LogP1.45
Rot. Bonds6

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

[4-(methoxycarbonylamino)thiolan-3-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 4210393) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is [4-(methoxycarbonylamino)thiolan-3-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[4-(methoxycarbonylamino)thiolan-3-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID4210393
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name[4-(methoxycarbonylamino)thiolan-3-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCOC(=O)NC1CSCC1OC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H20N2O6S/c1-25-18(24)19-13-9-27-10-14(13)26-15(21)7-4-8-20-16(22)11-5-2-3-6-12(11)17(20)23/h2-3,5-6,13-14H,4,7-10H2,1H3,(H,19,24)
InChIKeyOKODJPFVRVYCFG-UHFFFAOYSA-N
XLogP1.45
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.45
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] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [4-(methoxycarbonylamino)thiolan-3-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 4210393) is [4-(methoxycarbonylamino)thiolan-3-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [4-(methoxycarbonylamino)thiolan-3-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [4-(methoxycarbonylamino)thiolan-3-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate is COC(=O)NC1CSCC1OC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [4-(methoxycarbonylamino)thiolan-3-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is OKODJPFVRVYCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-25-18(24)19-13-9-27-10-14(13)26-15(21)7-4-8-20-16(22)11-5-2-3-6-12(11)17(20)23/h2-3,5-6,13-14H,4,7-10H2,1H3,(H,19,24).
What are the key properties of [4-(methoxycarbonylamino)thiolan-3-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[4-(methoxycarbonylamino)thiolan-3-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 392.43 g/mol, XLogP of 1.45, 6 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] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 4210393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).