(E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoate

C16H15BNO5S- — CID 24873521

IUPAC(E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1cccc([C@H](NC(=O)Cc2cccs2)B(O)O)c1
InChIInChI=1S/C16H16BNO5S/c19-14(10-13-5-2-8-24-13)18-16(17(22)23)12-4-1-3-11(9-12)6-7-15(20)21/h1-9,16,22-23H,10H2,(H,18,19)(H,20,21)/p-1/b7-6+/t16-/m0/s1
InChIKeyZDYRJUZJSKGVDJ-MOEXGYKKSA-M
MW344.18 g/mol
LogP-0.08
Rot. Bonds7

About (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoate

(E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoate (PubChem CID 24873521) has the molecular formula C16H15BNO5S- and a molecular weight of 344.18 g/mol. Its IUPAC name is (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoate
PubChem CID24873521
Molecular FormulaC16H15BNO5S-
Molecular Weight344.18 g/mol
Exact Mass344.08
IUPAC Name(E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1cccc([C@H](NC(=O)Cc2cccs2)B(O)O)c1
InChIInChI=1S/C16H16BNO5S/c19-14(10-13-5-2-8-24-13)18-16(17(22)23)12-4-1-3-11(9-12)6-7-15(20)21/h1-9,16,22-23H,10H2,(H,18,19)(H,20,21)/p-1/b7-6+/t16-/m0/s1
InChIKeyZDYRJUZJSKGVDJ-MOEXGYKKSA-M
XLogP-0.08
TPSA109.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-{(R)-(Dihydroxyboryl)[(2-thienylacetyl)amino]methyl}benzoic acid
CID 5289377
(1R)-1-(2-thienylacetylamino)-1-phenylmethylboronic acid
CID 5289378
(1r)-1-(2-Thiophen-2-Yl-Acetylamino)-1-(3-(2-Carboxyvinyl)-Phenyl) Methylboronic Acid
CID 24873522
boronic acid transition state inhibitor EC04
CID 49837399
Acetamide, N-(3-trifluoromethylbenzyl)-2-(2-thienyl)-
CID 566340
N-(2-Phenylethyl)-2-thiophenecarboxamide
CID 728650
N-(3-phenylpropyl)thiophene-2-carboxamide
CID 2169712
[(S)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid
CID 102172765
N-(thiophen-2-ylmethyl)benzamide
CID 722524
N-benzyl-2-(2-thienyl)acetamide
CID 1547938
N-[2-(Thiophen-2-YL)ethyl]-3-(trifluoromethyl)benzamide
CID 8916592
N-(2-thiophen-2-ylethyl)-3,5-bis(trifluoromethyl)benzamide
CID 43008222

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoate (CID 24873521) is (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoate is O=C([O-])/C=C/c1cccc([C@H](NC(=O)Cc2cccs2)B(O)O)c1.
What is the InChIKey of (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoate?
The InChIKey is ZDYRJUZJSKGVDJ-MOEXGYKKSA-M. The full InChI is InChI=1S/C16H16BNO5S/c19-14(10-13-5-2-8-24-13)18-16(17(22)23)12-4-1-3-11(9-12)6-7-15(20)21/h1-9,16,22-23H,10H2,(H,18,19)(H,20,21)/p-1/b7-6+/t16-/m0/s1.
What are the key properties of (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoate?
(E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoate has a molecular weight of 344.18 g/mol, XLogP of -0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(R)-borono-[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 24873521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).