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

C20H15BrN2O5S — CID 3441209

IUPACmethyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C20H15BrN2O5S/c1-11-14(4-3-5-16(11)23(26)27)18(24)22-19-17(20(25)28-2)15(10-29-19)12-6-8-13(21)9-7-12/h3-10H,1-2H3,(H,22,24)
InChIKeyMGTJGMUJJQMYIW-UHFFFAOYSA-N
MW475.32 g/mol
LogP5.43
Rot. Bonds5

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

methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 3441209) has the molecular formula C20H15BrN2O5S and a molecular weight of 475.32 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID3441209
Molecular FormulaC20H15BrN2O5S
Molecular Weight475.32 g/mol
Exact Mass473.99
IUPAC Namemethyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C20H15BrN2O5S/c1-11-14(4-3-5-16(11)23(26)27)18(24)22-19-17(20(25)28-2)15(10-29-19)12-6-8-13(21)9-7-12/h3-10H,1-2H3,(H,22,24)
InChIKeyMGTJGMUJJQMYIW-UHFFFAOYSA-N
XLogP5.43
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.32
LogP ≤ 55.43
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)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19199959
methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]thiophene-3-carboxylate
CID 4088675
ethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19219299
ethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23991386
methyl 4-(4-bromophenyl)-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 4578227
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 4190885
methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 1000679
methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
methyl 2-[(4-chloro-3,5-dinitrobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 4067565
methyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3382929

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 3441209) is methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is MGTJGMUJJQMYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O5S/c1-11-14(4-3-5-16(11)23(26)27)18(24)22-19-17(20(25)28-2)15(10-29-19)12-6-8-13(21)9-7-12/h3-10H,1-2H3,(H,22,24).
What are the key properties of methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 475.32 g/mol, XLogP of 5.43, 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)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3441209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).