(2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid

C10H9BO4S — CID 131261754

IUPAC(2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid
SMILESCOC(=O)c1cc2cc(B(O)O)ccc2s1
InChIInChI=1S/C10H9BO4S/c1-15-10(12)9-5-6-4-7(11(13)14)2-3-8(6)16-9/h2-5,13-14H,1H3
InChIKeyLSKRRGSCIAJHMP-UHFFFAOYSA-N
MW236.06 g/mol
LogP0.37
Rot. Bonds2

About (2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid

(2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid (PubChem CID 131261754) has the molecular formula C10H9BO4S and a molecular weight of 236.06 g/mol. Its IUPAC name is (2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid.

Molecular Properties

Compound Name(2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid
PubChem CID131261754
Molecular FormulaC10H9BO4S
Molecular Weight236.06 g/mol
Exact Mass236.03
IUPAC Name(2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid
SMILESCOC(=O)c1cc2cc(B(O)O)ccc2s1
InChIInChI=1S/C10H9BO4S/c1-15-10(12)9-5-6-4-7(11(13)14)2-3-8(6)16-9/h2-5,13-14H,1H3
InChIKeyLSKRRGSCIAJHMP-UHFFFAOYSA-N
XLogP0.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate
CID 118424924
methyl 5-phenyl-1-benzothiophene-2-carboxylate
CID 19007392
ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate
CID 145106584
methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate
CID 90141281
methyl 5,6-difluoro-1-benzothiophene-2-carboxylate
CID 165347141
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 155017798
methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567757
methyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate
CID 57038464
methyl 5-hydroxy-6-methoxy-1-benzothiophene-2-carboxylate
CID 131431329
methyl 6-formyl-1-benzothiophene-2-carboxylate
CID 22012604
methyl 5-fluoro-6-methoxy-1-benzothiophene-2-carboxylate
CID 162421029

Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid?
The IUPAC name of (2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid (CID 131261754) is (2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid.
What is the SMILES notation for (2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid?
The canonical SMILES for (2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid is COC(=O)c1cc2cc(B(O)O)ccc2s1.
What is the InChIKey of (2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid?
The InChIKey is LSKRRGSCIAJHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BO4S/c1-15-10(12)9-5-6-4-7(11(13)14)2-3-8(6)16-9/h2-5,13-14H,1H3.
What are the key properties of (2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid?
(2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid has a molecular weight of 236.06 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid is sourced from PubChem (CID 131261754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).