methyl 3-[4-chloro-2-(2,5-dioxopyrrolidin-1-yl)phenoxy]thiophene-2-carboxylate

C16H12ClNO5S — CID 2808799

IUPACmethyl 3-[4-chloro-2-(2,5-dioxopyrrolidin-1-yl)phenoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Oc1ccc(Cl)cc1N1C(=O)CCC1=O
InChIInChI=1S/C16H12ClNO5S/c1-22-16(21)15-12(6-7-24-15)23-11-3-2-9(17)8-10(11)18-13(19)4-5-14(18)20/h2-3,6-8H,4-5H2,1H3
InChIKeyOREJVWFPCFKHAG-UHFFFAOYSA-N
MW365.79 g/mol
LogP3.63
Rot. Bonds4

About methyl 3-[4-chloro-2-(2,5-dioxopyrrolidin-1-yl)phenoxy]thiophene-2-carboxylate

methyl 3-[4-chloro-2-(2,5-dioxopyrrolidin-1-yl)phenoxy]thiophene-2-carboxylate (PubChem CID 2808799) has the molecular formula C16H12ClNO5S and a molecular weight of 365.79 g/mol. Its IUPAC name is methyl 3-[4-chloro-2-(2,5-dioxopyrrolidin-1-yl)phenoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-chloro-2-(2,5-dioxopyrrolidin-1-yl)phenoxy]thiophene-2-carboxylate
PubChem CID2808799
Molecular FormulaC16H12ClNO5S
Molecular Weight365.79 g/mol
Exact Mass365.01
IUPAC Namemethyl 3-[4-chloro-2-(2,5-dioxopyrrolidin-1-yl)phenoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Oc1ccc(Cl)cc1N1C(=O)CCC1=O
InChIInChI=1S/C16H12ClNO5S/c1-22-16(21)15-12(6-7-24-15)23-11-3-2-9(17)8-10(11)18-13(19)4-5-14(18)20/h2-3,6-8H,4-5H2,1H3
InChIKeyOREJVWFPCFKHAG-UHFFFAOYSA-N
XLogP3.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-chloro-2-(2,5-dioxopyrrolidin-1-yl)phenoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-chloro-2-(2,5-dioxopyrrolidin-1-yl)phenoxy]thiophene-2-carboxylate (CID 2808799) is methyl 3-[4-chloro-2-(2,5-dioxopyrrolidin-1-yl)phenoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-chloro-2-(2,5-dioxopyrrolidin-1-yl)phenoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-chloro-2-(2,5-dioxopyrrolidin-1-yl)phenoxy]thiophene-2-carboxylate is COC(=O)c1sccc1Oc1ccc(Cl)cc1N1C(=O)CCC1=O.
What is the InChIKey of methyl 3-[4-chloro-2-(2,5-dioxopyrrolidin-1-yl)phenoxy]thiophene-2-carboxylate?
The InChIKey is OREJVWFPCFKHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO5S/c1-22-16(21)15-12(6-7-24-15)23-11-3-2-9(17)8-10(11)18-13(19)4-5-14(18)20/h2-3,6-8H,4-5H2,1H3.
What are the key properties of methyl 3-[4-chloro-2-(2,5-dioxopyrrolidin-1-yl)phenoxy]thiophene-2-carboxylate?
methyl 3-[4-chloro-2-(2,5-dioxopyrrolidin-1-yl)phenoxy]thiophene-2-carboxylate has a molecular weight of 365.79 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-chloro-2-(2,5-dioxopyrrolidin-1-yl)phenoxy]thiophene-2-carboxylate is sourced from PubChem (CID 2808799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).