(E)-3-(2-borono-1-benzothiophen-3-yl)prop-2-enoic acid

C11H9BO4S — CID 90680707

IUPAC(E)-3-(2-borono-1-benzothiophen-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(B(O)O)sc2ccccc12
InChIInChI=1S/C11H9BO4S/c13-10(14)6-5-8-7-3-1-2-4-9(7)17-11(8)12(15)16/h1-6,15-16H,(H,13,14)/b6-5+
InChIKeyIYRVQPJBSDCZBO-AATRIKPKSA-N
MW248.07 g/mol
LogP0.68
Rot. Bonds3

About (E)-3-(2-borono-1-benzothiophen-3-yl)prop-2-enoic acid

(E)-3-(2-borono-1-benzothiophen-3-yl)prop-2-enoic acid (PubChem CID 90680707) has the molecular formula C11H9BO4S and a molecular weight of 248.07 g/mol. Its IUPAC name is (E)-3-(2-borono-1-benzothiophen-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-borono-1-benzothiophen-3-yl)prop-2-enoic acid
PubChem CID90680707
Molecular FormulaC11H9BO4S
Molecular Weight248.07 g/mol
Exact Mass248.03
IUPAC Name(E)-3-(2-borono-1-benzothiophen-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(B(O)O)sc2ccccc12
InChIInChI=1S/C11H9BO4S/c13-10(14)6-5-8-7-3-1-2-4-9(7)17-11(8)12(15)16/h1-6,15-16H,(H,13,14)/b6-5+
InChIKeyIYRVQPJBSDCZBO-AATRIKPKSA-N
XLogP0.68
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.07
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-borono-1-benzothiophen-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-borono-1-benzothiophen-3-yl)prop-2-enoic acid (CID 90680707) is (E)-3-(2-borono-1-benzothiophen-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-borono-1-benzothiophen-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-borono-1-benzothiophen-3-yl)prop-2-enoic acid is O=C(O)/C=C/c1c(B(O)O)sc2ccccc12.
What is the InChIKey of (E)-3-(2-borono-1-benzothiophen-3-yl)prop-2-enoic acid?
The InChIKey is IYRVQPJBSDCZBO-AATRIKPKSA-N. The full InChI is InChI=1S/C11H9BO4S/c13-10(14)6-5-8-7-3-1-2-4-9(7)17-11(8)12(15)16/h1-6,15-16H,(H,13,14)/b6-5+.
What are the key properties of (E)-3-(2-borono-1-benzothiophen-3-yl)prop-2-enoic acid?
(E)-3-(2-borono-1-benzothiophen-3-yl)prop-2-enoic acid has a molecular weight of 248.07 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-borono-1-benzothiophen-3-yl)prop-2-enoic acid is sourced from PubChem (CID 90680707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).