methyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

C23H15BrFNO5S — CID 19227473

IUPACmethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C23H15BrFNO5S/c1-11-18(12-3-6-15(25)7-4-12)19(23(29)30-2)21(32-11)26-20(27)16-10-13-9-14(24)5-8-17(13)31-22(16)28/h3-10H,1-2H3,(H,26,27)
InChIKeyHRLTZACCERBJPI-UHFFFAOYSA-N
MW516.34 g/mol
LogP5.77
Rot. Bonds4

About methyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

methyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (PubChem CID 19227473) has the molecular formula C23H15BrFNO5S and a molecular weight of 516.34 g/mol. Its IUPAC name is methyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
PubChem CID19227473
Molecular FormulaC23H15BrFNO5S
Molecular Weight516.34 g/mol
Exact Mass514.98
IUPAC Namemethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C23H15BrFNO5S/c1-11-18(12-3-6-15(25)7-4-12)19(23(29)30-2)21(32-11)26-20(27)16-10-13-9-14(24)5-8-17(13)31-22(16)28/h3-10H,1-2H3,(H,26,27)
InChIKeyHRLTZACCERBJPI-UHFFFAOYSA-N
XLogP5.77
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.34
LogP ≤ 55.77
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 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19199830
6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide
CID 4319423
6-bromo-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 2484379
ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132763
methyl 2-(cyclopropanecarbonylamino)-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 4073091
methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 19227407
methyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 16566495
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19199959
methyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 19226572
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate
CID 19226199

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (CID 19227473) is methyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)sc(C)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is HRLTZACCERBJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrFNO5S/c1-11-18(12-3-6-15(25)7-4-12)19(23(29)30-2)21(32-11)26-20(27)16-10-13-9-14(24)5-8-17(13)31-22(16)28/h3-10H,1-2H3,(H,26,27).
What are the key properties of methyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
methyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 516.34 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19227473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).