methyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate

C15H9BrO5S — CID 101451382

IUPACmethyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate
SMILESCOC(=O)c1c(O)ccc2occ(C(=O)c3ccc(Br)s3)c12
InChIInChI=1S/C15H9BrO5S/c1-20-15(19)13-8(17)2-3-9-12(13)7(6-21-9)14(18)10-4-5-11(16)22-10/h2-6,17H,1H3
InChIKeyOXZDVUMQULTFEO-UHFFFAOYSA-N
MW381.20 g/mol
LogP3.98
Rot. Bonds3

About methyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate

methyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate (PubChem CID 101451382) has the molecular formula C15H9BrO5S and a molecular weight of 381.20 g/mol. Its IUPAC name is methyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate
PubChem CID101451382
Molecular FormulaC15H9BrO5S
Molecular Weight381.20 g/mol
Exact Mass379.94
IUPAC Namemethyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate
SMILESCOC(=O)c1c(O)ccc2occ(C(=O)c3ccc(Br)s3)c12
InChIInChI=1S/C15H9BrO5S/c1-20-15(19)13-8(17)2-3-9-12(13)7(6-21-9)14(18)10-4-5-11(16)22-10/h2-6,17H,1H3
InChIKeyOXZDVUMQULTFEO-UHFFFAOYSA-N
XLogP3.98
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium
CID 4165491
(5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone
CID 110205280
3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate
CID 122169527
methyl 3-[(5-bromothiophene-2-carbonyl)oxymethyl]furan-2-carboxylate
CID 18122133
dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
methyl 2-[(5-bromothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 7166879
(5-bromothiophen-2-yl)-(4-hydroxyphenyl)methanone
CID 82093989
(5-bromothiophen-2-yl)-(2,4,6-trimethylphenyl)methanone
CID 43462600
(5-bromothiophen-2-yl)-(2-chloro-4,5-dimethylphenyl)methanone
CID 115483522
(5-bromothiophen-2-yl)-(2-methylsulfanylphenyl)methanone
CID 79214842
(3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone
CID 632308
methyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1246977

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate?
The IUPAC name of methyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate (CID 101451382) is methyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate.
What is the SMILES notation for methyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate?
The canonical SMILES for methyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate is COC(=O)c1c(O)ccc2occ(C(=O)c3ccc(Br)s3)c12.
What is the InChIKey of methyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate?
The InChIKey is OXZDVUMQULTFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrO5S/c1-20-15(19)13-8(17)2-3-9-12(13)7(6-21-9)14(18)10-4-5-11(16)22-10/h2-6,17H,1H3.
What are the key properties of methyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate?
methyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate has a molecular weight of 381.20 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate is sourced from PubChem (CID 101451382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).