methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate

C21H17BrN2O5S — CID 19199959

IUPACmethyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2C)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O5S/c1-11-15(5-4-6-16(11)24(27)28)19(25)23-20-18(21(26)29-3)17(12(2)30-20)13-7-9-14(22)10-8-13/h4-10H,1-3H3,(H,23,25)
InChIKeyMJERERHXJPETSQ-UHFFFAOYSA-N
MW489.35 g/mol
LogP5.74
Rot. Bonds5

About methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate

methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 19199959) has the molecular formula C21H17BrN2O5S and a molecular weight of 489.35 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID19199959
Molecular FormulaC21H17BrN2O5S
Molecular Weight489.35 g/mol
Exact Mass488.00
IUPAC Namemethyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2C)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O5S/c1-11-15(5-4-6-16(11)24(27)28)19(25)23-20-18(21(26)29-3)17(12(2)30-20)13-7-9-14(22)10-8-13/h4-10H,1-3H3,(H,23,25)
InChIKeyMJERERHXJPETSQ-UHFFFAOYSA-N
XLogP5.74
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.35
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3441209
methyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 19226572
methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate
CID 19226199
ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3277702
methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 19227407
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18102561
methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate
CID 19227546
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19199830
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1020943
methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19211648
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 31769618
N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
CID 3554720

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 19199959) is methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2C)sc(C)c1-c1ccc(Br)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is MJERERHXJPETSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O5S/c1-11-15(5-4-6-16(11)24(27)28)19(25)23-20-18(21(26)29-3)17(12(2)30-20)13-7-9-14(22)10-8-13/h4-10H,1-3H3,(H,23,25).
What are the key properties of methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 489.35 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 19199959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).