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

C22H15FN2O4S — CID 3845873

IUPACmethyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H15FN2O4S/c1-29-22(28)20-18(15-5-2-3-7-17(15)30-20)25-12-4-6-16(25)19(26)21(27)24-14-10-8-13(23)9-11-14/h2-12H,1H3,(H,24,27)
InChIKeyYTPHSFDEBRHYEU-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.44
Rot. Bonds5

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

methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate (PubChem CID 3845873) has the molecular formula C22H15FN2O4S and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate
PubChem CID3845873
Molecular FormulaC22H15FN2O4S
Molecular Weight422.44 g/mol
Exact Mass422.07
IUPAC Namemethyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H15FN2O4S/c1-29-22(28)20-18(15-5-2-3-7-17(15)30-20)25-12-4-6-16(25)19(26)21(27)24-14-10-8-13(23)9-11-14/h2-12H,1H3,(H,24,27)
InChIKeyYTPHSFDEBRHYEU-UHFFFAOYSA-N
XLogP4.44
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate (CID 3845873) is methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate?
The InChIKey is YTPHSFDEBRHYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O4S/c1-29-22(28)20-18(15-5-2-3-7-17(15)30-20)25-12-4-6-16(25)19(26)21(27)24-14-10-8-13(23)9-11-14/h2-12H,1H3,(H,24,27).
What are the key properties of methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate?
methyl 3-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate has a molecular weight of 422.44 g/mol, XLogP of 4.44, 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]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3845873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).