methyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate

C12H11F2NO2S — CID 2819502

IUPACmethyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(F)cc2F)CSC1
InChIInChI=1S/C12H11F2NO2S/c1-17-12(16)8-5-18-6-11(8)15-10-3-2-7(13)4-9(10)14/h2-4,15H,5-6H2,1H3
InChIKeyOKVQUBVNRYBWPR-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.55
Rot. Bonds3

About methyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate

methyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate (PubChem CID 2819502) has the molecular formula C12H11F2NO2S and a molecular weight of 271.29 g/mol. Its IUPAC name is methyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate
PubChem CID2819502
Molecular FormulaC12H11F2NO2S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Namemethyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(F)cc2F)CSC1
InChIInChI=1S/C12H11F2NO2S/c1-17-12(16)8-5-18-6-11(8)15-10-3-2-7(13)4-9(10)14/h2-4,15H,5-6H2,1H3
InChIKeyOKVQUBVNRYBWPR-UHFFFAOYSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate?
The IUPAC name of methyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate (CID 2819502) is methyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate?
The canonical SMILES for methyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate is COC(=O)C1=C(Nc2ccc(F)cc2F)CSC1.
What is the InChIKey of methyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate?
The InChIKey is OKVQUBVNRYBWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2S/c1-17-12(16)8-5-18-6-11(8)15-10-3-2-7(13)4-9(10)14/h2-4,15H,5-6H2,1H3.
What are the key properties of methyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate?
methyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate has a molecular weight of 271.29 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 2819502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).