methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate

C18H13FN2O4S — CID 2767929

IUPACmethyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H13FN2O4S/c1-25-18(24)16-14(8-10-26-16)21-9-2-3-13(21)15(22)17(23)20-12-6-4-11(19)5-7-12/h2-10H,1H3,(H,20,23)
InChIKeyBBMRILGIWVGAQL-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.29
Rot. Bonds5

About methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate

methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate (PubChem CID 2767929) has the molecular formula C18H13FN2O4S and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate
PubChem CID2767929
Molecular FormulaC18H13FN2O4S
Molecular Weight372.38 g/mol
Exact Mass372.06
IUPAC Namemethyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H13FN2O4S/c1-25-18(24)16-14(8-10-26-16)21-9-2-3-13(21)15(22)17(23)20-12-6-4-11(19)5-7-12/h2-10H,1H3,(H,20,23)
InChIKeyBBMRILGIWVGAQL-UHFFFAOYSA-N
XLogP3.29
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-{2-[2-(4-fluoroanilino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-benzothiophene-2-carboxylate
CID 3845873
methyl 3-{2-[2-(2,6-dimethylmorpholino)-2-oxoacetyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate
CID 2767926
methyl 3-{2-[2-oxo-2-(1-pyrrolidinyl)acetyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate
CID 2767924
methyl 3-{2-[(allylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate
CID 3739207
methyl 3-{2-[(methylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate
CID 3739388
methyl 3-[2-(morpholinocarbonyl)-1H-pyrrol-1-yl]-2-thiophenecarboxylate
CID 5185926
methyl 3-[2-(2-morpholino-2-oxoacetyl)-1H-pyrrol-1-yl]-2-thiophenecarboxylate
CID 2767923
Methyl 3-({[(2-pyridin-2-ylethyl)thio]acetyl}amino)thiophene-2-carboxylate
CID 4394906
methyl 3-{2-[2-oxo-2-(propylamino)acetyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate
CID 2767927
methyl 3-{2-[2-(allylamino)-2-oxoacetyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate
CID 2767928
methyl 3-[2-(2-anilino-2-oxoacetyl)-1H-pyrrol-1-yl]-1-benzothiophene-2-carboxylate
CID 3776864
methyl 3-{2-[(benzylamino)carbonyl]-1H-pyrrol-1-yl}-2-thiophenecarboxylate
CID 3847682

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate (CID 2767929) is methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate is COC(=O)c1sccc1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate?
The InChIKey is BBMRILGIWVGAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O4S/c1-25-18(24)16-14(8-10-26-16)21-9-2-3-13(21)15(22)17(23)20-12-6-4-11(19)5-7-12/h2-10H,1H3,(H,20,23).
What are the key properties of methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate?
methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate has a molecular weight of 372.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 2767929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).