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

C22H16N2O4S — CID 3776864

IUPACmethyl 3-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C22H16N2O4S/c1-28-22(27)20-18(15-10-5-6-12-17(15)29-20)24-13-7-11-16(24)19(25)21(26)23-14-8-3-2-4-9-14/h2-13H,1H3,(H,23,26)
InChIKeyYCHXMXLIRLHOOB-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.30
Rot. Bonds5

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

methyl 3-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-benzothiophene-2-carboxylate (PubChem CID 3776864) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is methyl 3-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-benzothiophene-2-carboxylate
PubChem CID3776864
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC Namemethyl 3-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C22H16N2O4S/c1-28-22(27)20-18(15-10-5-6-12-17(15)29-20)24-13-7-11-16(24)19(25)21(26)23-14-8-3-2-4-9-14/h2-13H,1H3,(H,23,26)
InChIKeyYCHXMXLIRLHOOB-UHFFFAOYSA-N
XLogP4.30
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.30
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-anilino-2-oxoacetyl)pyrrol-1-yl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-benzothiophene-2-carboxylate (CID 3776864) is methyl 3-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccccc1.
What is the InChIKey of methyl 3-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-benzothiophene-2-carboxylate?
The InChIKey is YCHXMXLIRLHOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S/c1-28-22(27)20-18(15-10-5-6-12-17(15)29-20)24-13-7-11-16(24)19(25)21(26)23-14-8-3-2-4-9-14/h2-13H,1H3,(H,23,26).
What are the key properties of methyl 3-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-benzothiophene-2-carboxylate?
methyl 3-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-benzothiophene-2-carboxylate has a molecular weight of 404.45 g/mol, XLogP of 4.30, 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-anilino-2-oxoacetyl)pyrrol-1-yl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3776864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).