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

C20H14BrClN2O5S — CID 19226572

IUPACmethyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H14BrClN2O5S/c1-10-16(11-3-5-12(21)6-4-11)17(20(26)29-2)19(30-10)23-18(25)14-8-7-13(24(27)28)9-15(14)22/h3-9H,1-2H3,(H,23,25)
InChIKeyVWBBFHRDDKWQAH-UHFFFAOYSA-N
MW509.77 g/mol
LogP6.09
Rot. Bonds5

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

methyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate (PubChem CID 19226572) has the molecular formula C20H14BrClN2O5S and a molecular weight of 509.77 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate
PubChem CID19226572
Molecular FormulaC20H14BrClN2O5S
Molecular Weight509.77 g/mol
Exact Mass507.95
IUPAC Namemethyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H14BrClN2O5S/c1-10-16(11-3-5-12(21)6-4-11)17(20(26)29-2)19(30-10)23-18(25)14-8-7-13(24(27)28)9-15(14)22/h3-9H,1-2H3,(H,23,25)
InChIKeyVWBBFHRDDKWQAH-UHFFFAOYSA-N
XLogP6.09
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.77
LogP ≤ 56.09
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 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 2295217
methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate
CID 19227546
methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 19227407
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19199830
methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate
CID 19226199
methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 997654
N-[(1R)-1-(4-bromophenyl)ethyl]-2-chloro-4-nitrobenzamide
CID 8752391
ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1222417
propan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2164208
methyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217402
methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 5066487

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate (CID 19226572) is methyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc(C)c1-c1ccc(Br)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate?
The InChIKey is VWBBFHRDDKWQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN2O5S/c1-10-16(11-3-5-12(21)6-4-11)17(20(26)29-2)19(30-10)23-18(25)14-8-7-13(24(27)28)9-15(14)22/h3-9H,1-2H3,(H,23,25).
What are the key properties of methyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate has a molecular weight of 509.77 g/mol, XLogP of 6.09, 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-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19226572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).