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

C23H18N2O4S — CID 4314835

IUPACmethyl 3-[2-[2-(4-methylanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H18N2O4S/c1-14-9-11-15(12-10-14)24-22(27)20(26)17-7-5-13-25(17)19-16-6-3-4-8-18(16)30-21(19)23(28)29-2/h3-13H,1-2H3,(H,24,27)
InChIKeyOXEKQMCTHBRHPX-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.61
Rot. Bonds5

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

methyl 3-[2-[2-(4-methylanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate (PubChem CID 4314835) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 3-[2-[2-(4-methylanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(4-methylanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate
PubChem CID4314835
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Namemethyl 3-[2-[2-(4-methylanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H18N2O4S/c1-14-9-11-15(12-10-14)24-22(27)20(26)17-7-5-13-25(17)19-16-6-3-4-8-18(16)30-21(19)23(28)29-2/h3-13H,1-2H3,(H,24,27)
InChIKeyOXEKQMCTHBRHPX-UHFFFAOYSA-N
XLogP4.61
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.61
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-methylanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-[2-(4-methylanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate (CID 4314835) is methyl 3-[2-[2-(4-methylanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-[2-(4-methylanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-[2-(4-methylanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of methyl 3-[2-[2-(4-methylanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate?
The InChIKey is OXEKQMCTHBRHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-14-9-11-15(12-10-14)24-22(27)20(26)17-7-5-13-25(17)19-16-6-3-4-8-18(16)30-21(19)23(28)29-2/h3-13H,1-2H3,(H,24,27).
What are the key properties of methyl 3-[2-[2-(4-methylanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate?
methyl 3-[2-[2-(4-methylanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 4.61, 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-methylanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4314835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).