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

C18H13BrN2O4S — CID 2767934

IUPACmethyl 3-[2-[2-(4-bromoanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1cccc1C(=O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H13BrN2O4S/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)
InChIKeySVCGSBUODPUKCC-UHFFFAOYSA-N
MW433.28 g/mol
LogP3.91
Rot. Bonds5

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

methyl 3-[2-[2-(4-bromoanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate (PubChem CID 2767934) has the molecular formula C18H13BrN2O4S and a molecular weight of 433.28 g/mol. Its IUPAC name is methyl 3-[2-[2-(4-bromoanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(4-bromoanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate
PubChem CID2767934
Molecular FormulaC18H13BrN2O4S
Molecular Weight433.28 g/mol
Exact Mass431.98
IUPAC Namemethyl 3-[2-[2-(4-bromoanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1cccc1C(=O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H13BrN2O4S/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)
InChIKeySVCGSBUODPUKCC-UHFFFAOYSA-N
XLogP3.91
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[2-(4-bromoanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)pyrrol-1-yl]thiophene-2-carboxylate
CID 2767924
methyl 3-[2-(morpholine-4-carbonyl)pyrrol-1-yl]thiophene-2-carboxylate
CID 5185926
methyl 3-[2-[2-(4-chloroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-benzothiophene-2-carboxylate
CID 3761719
methyl 3-(3-bromocarbazol-9-yl)thiophene-2-carboxylate
CID 71023298
methyl 3-[(4-bromophenyl)sulfamoyl]thiophene-2-carboxylate
CID 16832158
methyl 3-carbazol-9-ylthiophene-2-carboxylate
CID 70982066
methyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate
CID 43408988
N-(4-bromophenyl)-2-oxo-2-phenylacetamide
CID 15620422
methyl 1-(5-bromo-2-cyano-3-fluorophenyl)pyrrole-2-carboxylate
CID 129116886
methyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate
CID 134862267
N-(4-bromo-3-methylphenyl)-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
CID 53123941
N-(4-bromophenyl)-2-(3-methoxyanilino)-2-sulfanylideneacetamide
CID 17386382

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(4-bromoanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-[2-(4-bromoanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate (CID 2767934) is methyl 3-[2-[2-(4-bromoanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-[2-(4-bromoanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-[2-(4-bromoanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate is COC(=O)c1sccc1-n1cccc1C(=O)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of methyl 3-[2-[2-(4-bromoanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate?
The InChIKey is SVCGSBUODPUKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O4S/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-bromoanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate?
methyl 3-[2-[2-(4-bromoanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate has a molecular weight of 433.28 g/mol, XLogP of 3.91, 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-bromoanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 2767934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).