[5-[3,5-bis[(5-boronothiophene-2-carbonyl)oxy]phenoxy]carbonylthiophen-2-yl]boronic acid

C21H15B3O12S3 — CID 11399146

IUPAC[5-[3,5-bis[(5-boronothiophene-2-carbonyl)oxy]phenoxy]carbonylthiophen-2-yl]boronic acid
SMILESO=C(Oc1cc(OC(=O)c2ccc(B(O)O)s2)cc(OC(=O)c2ccc(B(O)O)s2)c1)c1ccc(B(O)O)s1
InChIInChI=1S/C21H15B3O12S3/c25-19(13-1-4-16(37-13)22(28)29)34-10-7-11(35-20(26)14-2-5-17(38-14)23(30)31)9-12(8-10)36-21(27)15-3-6-18(39-15)24(32)33/h1-9,28-33H
InChIKeyLUJGKIWEXRIZEZ-UHFFFAOYSA-N
MW587.98 g/mol
LogP-1.43
Rot. Bonds9

About [5-[3,5-bis[(5-boronothiophene-2-carbonyl)oxy]phenoxy]carbonylthiophen-2-yl]boronic acid

[5-[3,5-bis[(5-boronothiophene-2-carbonyl)oxy]phenoxy]carbonylthiophen-2-yl]boronic acid (PubChem CID 11399146) has the molecular formula C21H15B3O12S3 and a molecular weight of 587.98 g/mol. Its IUPAC name is [5-[3,5-bis[(5-boronothiophene-2-carbonyl)oxy]phenoxy]carbonylthiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-[3,5-bis[(5-boronothiophene-2-carbonyl)oxy]phenoxy]carbonylthiophen-2-yl]boronic acid
PubChem CID11399146
Molecular FormulaC21H15B3O12S3
Molecular Weight587.98 g/mol
Exact Mass588.00
IUPAC Name[5-[3,5-bis[(5-boronothiophene-2-carbonyl)oxy]phenoxy]carbonylthiophen-2-yl]boronic acid
SMILESO=C(Oc1cc(OC(=O)c2ccc(B(O)O)s2)cc(OC(=O)c2ccc(B(O)O)s2)c1)c1ccc(B(O)O)s1
InChIInChI=1S/C21H15B3O12S3/c25-19(13-1-4-16(37-13)22(28)29)34-10-7-11(35-20(26)14-2-5-17(38-14)23(30)31)9-12(8-10)36-21(27)15-3-6-18(39-15)24(32)33/h1-9,28-33H
InChIKeyLUJGKIWEXRIZEZ-UHFFFAOYSA-N
XLogP-1.43
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.98
LogP ≤ 5-1.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid
CID 11398963
phenyl 5-chlorothiophene-2-carboxylate
CID 84819861
(3-methylphenyl) 5-methylthiophene-2-carboxylate
CID 129259656
bis(4-butoxyphenyl) thiophene-2,5-dicarboxylate
CID 3446109
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonylthiophen-2-yl)borinic acid
CID 56844742
(4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate
CID 91483040
(3-chlorophenyl) 5-acetamidothiophene-2-carboxylate
CID 17419673
(4-methylphenyl) 5-nitrothiophene-2-carboxylate
CID 121014932
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
[5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid
CID 99866218
(4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate
CID 718567
naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 4731585

Frequently Asked Questions

What is the IUPAC name of [5-[3,5-bis[(5-boronothiophene-2-carbonyl)oxy]phenoxy]carbonylthiophen-2-yl]boronic acid?
The IUPAC name of [5-[3,5-bis[(5-boronothiophene-2-carbonyl)oxy]phenoxy]carbonylthiophen-2-yl]boronic acid (CID 11399146) is [5-[3,5-bis[(5-boronothiophene-2-carbonyl)oxy]phenoxy]carbonylthiophen-2-yl]boronic acid.
What is the SMILES notation for [5-[3,5-bis[(5-boronothiophene-2-carbonyl)oxy]phenoxy]carbonylthiophen-2-yl]boronic acid?
The canonical SMILES for [5-[3,5-bis[(5-boronothiophene-2-carbonyl)oxy]phenoxy]carbonylthiophen-2-yl]boronic acid is O=C(Oc1cc(OC(=O)c2ccc(B(O)O)s2)cc(OC(=O)c2ccc(B(O)O)s2)c1)c1ccc(B(O)O)s1.
What is the InChIKey of [5-[3,5-bis[(5-boronothiophene-2-carbonyl)oxy]phenoxy]carbonylthiophen-2-yl]boronic acid?
The InChIKey is LUJGKIWEXRIZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15B3O12S3/c25-19(13-1-4-16(37-13)22(28)29)34-10-7-11(35-20(26)14-2-5-17(38-14)23(30)31)9-12(8-10)36-21(27)15-3-6-18(39-15)24(32)33/h1-9,28-33H.
What are the key properties of [5-[3,5-bis[(5-boronothiophene-2-carbonyl)oxy]phenoxy]carbonylthiophen-2-yl]boronic acid?
[5-[3,5-bis[(5-boronothiophene-2-carbonyl)oxy]phenoxy]carbonylthiophen-2-yl]boronic acid has a molecular weight of 587.98 g/mol, XLogP of -1.43, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,5-bis[(5-boronothiophene-2-carbonyl)oxy]phenoxy]carbonylthiophen-2-yl]boronic acid is sourced from PubChem (CID 11399146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).