methyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate

C17H19ClFN3O7S — CID 175547623

IUPACmethyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate
SMILESCOC(=O)C(C)OC(=O)COc1cc(N2C(=O)N(C)C(S)N(C)C2=O)c(F)cc1Cl
InChIInChI=1S/C17H19ClFN3O7S/c1-8(14(24)27-4)29-13(23)7-28-12-6-11(10(19)5-9(12)18)22-15(25)20(2)17(30)21(3)16(22)26/h5-6,8,17,30H,7H2,1-4H3
InChIKeyVTJUWIMAUNHZCE-UHFFFAOYSA-N
MW463.87 g/mol
LogP2.10
Rot. Bonds6

About methyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate

methyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate (PubChem CID 175547623) has the molecular formula C17H19ClFN3O7S and a molecular weight of 463.87 g/mol. Its IUPAC name is methyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate
PubChem CID175547623
Molecular FormulaC17H19ClFN3O7S
Molecular Weight463.87 g/mol
Exact Mass463.06
IUPAC Namemethyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate
SMILESCOC(=O)C(C)OC(=O)COc1cc(N2C(=O)N(C)C(S)N(C)C2=O)c(F)cc1Cl
InChIInChI=1S/C17H19ClFN3O7S/c1-8(14(24)27-4)29-13(23)7-28-12-6-11(10(19)5-9(12)18)22-15(25)20(2)17(30)21(3)16(22)26/h5-6,8,17,30H,7H2,1-4H3
InChIKeyVTJUWIMAUNHZCE-UHFFFAOYSA-N
XLogP2.10
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate?
The IUPAC name of methyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate (CID 175547623) is methyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate.
What is the SMILES notation for methyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate?
The canonical SMILES for methyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate is COC(=O)C(C)OC(=O)COc1cc(N2C(=O)N(C)C(S)N(C)C2=O)c(F)cc1Cl.
What is the InChIKey of methyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate?
The InChIKey is VTJUWIMAUNHZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O7S/c1-8(14(24)27-4)29-13(23)7-28-12-6-11(10(19)5-9(12)18)22-15(25)20(2)17(30)21(3)16(22)26/h5-6,8,17,30H,7H2,1-4H3.
What are the key properties of methyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate?
methyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate has a molecular weight of 463.87 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate is sourced from PubChem (CID 175547623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).