methyl 2-[5-[(3-carboxyoxythiophene-2-carbonyl)amino]-2-chloro-4-fluorophenoxy]acetate

C15H11ClFNO7S — CID 67312269

IUPACmethyl 2-[5-[(3-carboxyoxythiophene-2-carbonyl)amino]-2-chloro-4-fluorophenoxy]acetate
SMILESCOC(=O)COc1cc(NC(=O)c2sccc2OC(=O)O)c(F)cc1Cl
InChIInChI=1S/C15H11ClFNO7S/c1-23-12(19)6-24-11-5-9(8(17)4-7(11)16)18-14(20)13-10(2-3-26-13)25-15(21)22/h2-5H,6H2,1H3,(H,18,20)(H,21,22)
InChIKeyBSFHVVAVSQOVTD-UHFFFAOYSA-N
MW403.77 g/mol
LogP3.40
Rot. Bonds6

About methyl 2-[5-[(3-carboxyoxythiophene-2-carbonyl)amino]-2-chloro-4-fluorophenoxy]acetate

methyl 2-[5-[(3-carboxyoxythiophene-2-carbonyl)amino]-2-chloro-4-fluorophenoxy]acetate (PubChem CID 67312269) has the molecular formula C15H11ClFNO7S and a molecular weight of 403.77 g/mol. Its IUPAC name is methyl 2-[5-[(3-carboxyoxythiophene-2-carbonyl)amino]-2-chloro-4-fluorophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(3-carboxyoxythiophene-2-carbonyl)amino]-2-chloro-4-fluorophenoxy]acetate
PubChem CID67312269
Molecular FormulaC15H11ClFNO7S
Molecular Weight403.77 g/mol
Exact Mass402.99
IUPAC Namemethyl 2-[5-[(3-carboxyoxythiophene-2-carbonyl)amino]-2-chloro-4-fluorophenoxy]acetate
SMILESCOC(=O)COc1cc(NC(=O)c2sccc2OC(=O)O)c(F)cc1Cl
InChIInChI=1S/C15H11ClFNO7S/c1-23-12(19)6-24-11-5-9(8(17)4-7(11)16)18-14(20)13-10(2-3-26-13)25-15(21)22/h2-5H,6H2,1H3,(H,18,20)(H,21,22)
InChIKeyBSFHVVAVSQOVTD-UHFFFAOYSA-N
XLogP3.40
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.77
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(3-carboxyoxythiophene-2-carbonyl)amino]-2-chloro-4-fluorophenoxy]acetate?
The IUPAC name of methyl 2-[5-[(3-carboxyoxythiophene-2-carbonyl)amino]-2-chloro-4-fluorophenoxy]acetate (CID 67312269) is methyl 2-[5-[(3-carboxyoxythiophene-2-carbonyl)amino]-2-chloro-4-fluorophenoxy]acetate.
What is the SMILES notation for methyl 2-[5-[(3-carboxyoxythiophene-2-carbonyl)amino]-2-chloro-4-fluorophenoxy]acetate?
The canonical SMILES for methyl 2-[5-[(3-carboxyoxythiophene-2-carbonyl)amino]-2-chloro-4-fluorophenoxy]acetate is COC(=O)COc1cc(NC(=O)c2sccc2OC(=O)O)c(F)cc1Cl.
What is the InChIKey of methyl 2-[5-[(3-carboxyoxythiophene-2-carbonyl)amino]-2-chloro-4-fluorophenoxy]acetate?
The InChIKey is BSFHVVAVSQOVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO7S/c1-23-12(19)6-24-11-5-9(8(17)4-7(11)16)18-14(20)13-10(2-3-26-13)25-15(21)22/h2-5H,6H2,1H3,(H,18,20)(H,21,22).
What are the key properties of methyl 2-[5-[(3-carboxyoxythiophene-2-carbonyl)amino]-2-chloro-4-fluorophenoxy]acetate?
methyl 2-[5-[(3-carboxyoxythiophene-2-carbonyl)amino]-2-chloro-4-fluorophenoxy]acetate has a molecular weight of 403.77 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(3-carboxyoxythiophene-2-carbonyl)amino]-2-chloro-4-fluorophenoxy]acetate is sourced from PubChem (CID 67312269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).