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

C23H16BrNO5S — CID 19199830

IUPACmethyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H16BrNO5S/c1-12-18(13-7-9-15(24)10-8-13)19(23(28)29-2)21(31-12)25-20(26)16-11-14-5-3-4-6-17(14)30-22(16)27/h3-11H,1-2H3,(H,25,26)
InChIKeyQUVPXEYTZCEAEF-UHFFFAOYSA-N
MW498.35 g/mol
LogP5.63
Rot. Bonds4

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

methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 19199830) has the molecular formula C23H16BrNO5S and a molecular weight of 498.35 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
PubChem CID19199830
Molecular FormulaC23H16BrNO5S
Molecular Weight498.35 g/mol
Exact Mass496.99
IUPAC Namemethyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H16BrNO5S/c1-12-18(13-7-9-15(24)10-8-13)19(23(28)29-2)21(31-12)25-20(26)16-11-14-5-3-4-6-17(14)30-22(16)27/h3-11H,1-2H3,(H,25,26)
InChIKeyQUVPXEYTZCEAEF-UHFFFAOYSA-N
XLogP5.63
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.35
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19227473
methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 5011081
diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 599310
ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132763
methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate
CID 19226199
6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide
CID 4319423
methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate
CID 19227546
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19199959
methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 19227407
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 1188253
methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227436
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
CID 1185919

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate (CID 19199830) is methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C)c1-c1ccc(Br)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is QUVPXEYTZCEAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO5S/c1-12-18(13-7-9-15(24)10-8-13)19(23(28)29-2)21(31-12)25-20(26)16-11-14-5-3-4-6-17(14)30-22(16)27/h3-11H,1-2H3,(H,25,26).
What are the key properties of methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 498.35 g/mol, XLogP of 5.63, 4 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-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 19199830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).