methyl 6-[2-(2,4-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate

C16H12F2N2O3S — CID 53032927

IUPACmethyl 6-[2-(2,4-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H12F2N2O3S/c1-23-16(22)13-6-9-4-5-24-15(9)20(13)8-14(21)19-12-3-2-10(17)7-11(12)18/h2-7H,8H2,1H3,(H,19,21)
InChIKeyKUWWBEFCSCIRGL-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.41
Rot. Bonds4

About methyl 6-[2-(2,4-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate

methyl 6-[2-(2,4-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 53032927) has the molecular formula C16H12F2N2O3S and a molecular weight of 350.35 g/mol. Its IUPAC name is methyl 6-[2-(2,4-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(2,4-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID53032927
Molecular FormulaC16H12F2N2O3S
Molecular Weight350.35 g/mol
Exact Mass350.05
IUPAC Namemethyl 6-[2-(2,4-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H12F2N2O3S/c1-23-16(22)13-6-9-4-5-24-15(9)20(13)8-14(21)19-12-3-2-10(17)7-11(12)18/h2-7H,8H2,1H3,(H,19,21)
InChIKeyKUWWBEFCSCIRGL-UHFFFAOYSA-N
XLogP3.41
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(2,4-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 6-[2-(2,4-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate (CID 53032927) is methyl 6-[2-(2,4-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 6-[2-(2,4-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 6-[2-(2,4-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate is COC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of methyl 6-[2-(2,4-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is KUWWBEFCSCIRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O3S/c1-23-16(22)13-6-9-4-5-24-15(9)20(13)8-14(21)19-12-3-2-10(17)7-11(12)18/h2-7H,8H2,1H3,(H,19,21).
What are the key properties of methyl 6-[2-(2,4-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
methyl 6-[2-(2,4-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 350.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(2,4-difluoroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 53032927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).