[1-[[2-(2-ethyl-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid

C19H23BN2O4S — CID 140880316

IUPAC[1-[[2-(2-ethyl-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid
SMILESC=CC(=O)N(CC(=O)NC(Cc1ccsc1)B(O)O)c1ccccc1CC
InChIInChI=1S/C19H23BN2O4S/c1-3-15-7-5-6-8-16(15)22(19(24)4-2)12-18(23)21-17(20(25)26)11-14-9-10-27-13-14/h4-10,13,17,25-26H,2-3,11-12H2,1H3,(H,21,23)
InChIKeyJEQDWPHGGQJEDS-UHFFFAOYSA-N
MW386.28 g/mol
LogP1.57
Rot. Bonds9

About [1-[[2-(2-ethyl-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid

[1-[[2-(2-ethyl-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid (PubChem CID 140880316) has the molecular formula C19H23BN2O4S and a molecular weight of 386.28 g/mol. Its IUPAC name is [1-[[2-(2-ethyl-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid.

Molecular Properties

Compound Name[1-[[2-(2-ethyl-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid
PubChem CID140880316
Molecular FormulaC19H23BN2O4S
Molecular Weight386.28 g/mol
Exact Mass386.15
IUPAC Name[1-[[2-(2-ethyl-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid
SMILESC=CC(=O)N(CC(=O)NC(Cc1ccsc1)B(O)O)c1ccccc1CC
InChIInChI=1S/C19H23BN2O4S/c1-3-15-7-5-6-8-16(15)22(19(24)4-2)12-18(23)21-17(20(25)26)11-14-9-10-27-13-14/h4-10,13,17,25-26H,2-3,11-12H2,1H3,(H,21,23)
InChIKeyJEQDWPHGGQJEDS-UHFFFAOYSA-N
XLogP1.57
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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CID 61473728
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[(1R)-1-[3-(2-methylbenzimidazol-1-yl)propanoylamino]-2-thiophen-3-ylethyl]boronic acid
CID 71616550
2-[methyl(thiophen-3-ylmethyl)amino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9054777
ethyl 3-phenyl-2-[(2-thiophen-3-ylacetyl)amino]propanoate
CID 110183706
2-[methyl(thiophen-3-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 18197678
N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylacetamide
CID 103920243
N-(2-ethyl-6-methylphenyl)-2-thiophen-3-ylacetamide
CID 2603904
(2R)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 28777850
[1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid
CID 78127536
3-(ethylamino)-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 62831629
3-amino-2-phenyl-N-(1-thiophen-3-ylpropan-2-yl)propanamide
CID 62877508

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(2-ethyl-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid?
The IUPAC name of [1-[[2-(2-ethyl-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid (CID 140880316) is [1-[[2-(2-ethyl-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid.
What is the SMILES notation for [1-[[2-(2-ethyl-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid?
The canonical SMILES for [1-[[2-(2-ethyl-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid is C=CC(=O)N(CC(=O)NC(Cc1ccsc1)B(O)O)c1ccccc1CC.
What is the InChIKey of [1-[[2-(2-ethyl-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid?
The InChIKey is JEQDWPHGGQJEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BN2O4S/c1-3-15-7-5-6-8-16(15)22(19(24)4-2)12-18(23)21-17(20(25)26)11-14-9-10-27-13-14/h4-10,13,17,25-26H,2-3,11-12H2,1H3,(H,21,23).
What are the key properties of [1-[[2-(2-ethyl-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid?
[1-[[2-(2-ethyl-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid has a molecular weight of 386.28 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(2-ethyl-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid is sourced from PubChem (CID 140880316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).