methyl 5-[3-(3,3-difluoro-5-hydroxyimino-2-oxopyrrolidin-1-yl)prop-1-ynyl]thiophene-2-carboxylate

C13H10F2N2O4S — CID 163623418

IUPACmethyl 5-[3-(3,3-difluoro-5-hydroxyimino-2-oxopyrrolidin-1-yl)prop-1-ynyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C#CCN2C(=O)C(F)(F)CC2=NO)s1
InChIInChI=1S/C13H10F2N2O4S/c1-21-11(18)9-5-4-8(22-9)3-2-6-17-10(16-20)7-13(14,15)12(17)19/h4-5,20H,6-7H2,1H3
InChIKeyONOPFKZXVAIREY-UHFFFAOYSA-N
MW328.30 g/mol
LogP1.54
Rot. Bonds2

About methyl 5-[3-(3,3-difluoro-5-hydroxyimino-2-oxopyrrolidin-1-yl)prop-1-ynyl]thiophene-2-carboxylate

methyl 5-[3-(3,3-difluoro-5-hydroxyimino-2-oxopyrrolidin-1-yl)prop-1-ynyl]thiophene-2-carboxylate (PubChem CID 163623418) has the molecular formula C13H10F2N2O4S and a molecular weight of 328.30 g/mol. Its IUPAC name is methyl 5-[3-(3,3-difluoro-5-hydroxyimino-2-oxopyrrolidin-1-yl)prop-1-ynyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(3,3-difluoro-5-hydroxyimino-2-oxopyrrolidin-1-yl)prop-1-ynyl]thiophene-2-carboxylate
PubChem CID163623418
Molecular FormulaC13H10F2N2O4S
Molecular Weight328.30 g/mol
Exact Mass328.03
IUPAC Namemethyl 5-[3-(3,3-difluoro-5-hydroxyimino-2-oxopyrrolidin-1-yl)prop-1-ynyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C#CCN2C(=O)C(F)(F)CC2=NO)s1
InChIInChI=1S/C13H10F2N2O4S/c1-21-11(18)9-5-4-8(22-9)3-2-6-17-10(16-20)7-13(14,15)12(17)19/h4-5,20H,6-7H2,1H3
InChIKeyONOPFKZXVAIREY-UHFFFAOYSA-N
XLogP1.54
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(3,3-difluoro-5-hydroxyimino-2-oxopyrrolidin-1-yl)prop-1-ynyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-(3,3-difluoro-5-hydroxyimino-2-oxopyrrolidin-1-yl)prop-1-ynyl]thiophene-2-carboxylate (CID 163623418) is methyl 5-[3-(3,3-difluoro-5-hydroxyimino-2-oxopyrrolidin-1-yl)prop-1-ynyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-(3,3-difluoro-5-hydroxyimino-2-oxopyrrolidin-1-yl)prop-1-ynyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-(3,3-difluoro-5-hydroxyimino-2-oxopyrrolidin-1-yl)prop-1-ynyl]thiophene-2-carboxylate is COC(=O)c1ccc(C#CCN2C(=O)C(F)(F)CC2=NO)s1.
What is the InChIKey of methyl 5-[3-(3,3-difluoro-5-hydroxyimino-2-oxopyrrolidin-1-yl)prop-1-ynyl]thiophene-2-carboxylate?
The InChIKey is ONOPFKZXVAIREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O4S/c1-21-11(18)9-5-4-8(22-9)3-2-6-17-10(16-20)7-13(14,15)12(17)19/h4-5,20H,6-7H2,1H3.
What are the key properties of methyl 5-[3-(3,3-difluoro-5-hydroxyimino-2-oxopyrrolidin-1-yl)prop-1-ynyl]thiophene-2-carboxylate?
methyl 5-[3-(3,3-difluoro-5-hydroxyimino-2-oxopyrrolidin-1-yl)prop-1-ynyl]thiophene-2-carboxylate has a molecular weight of 328.30 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(3,3-difluoro-5-hydroxyimino-2-oxopyrrolidin-1-yl)prop-1-ynyl]thiophene-2-carboxylate is sourced from PubChem (CID 163623418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).