ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate

C16H16BrNO3 — CID 62365474

IUPACethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OCC)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C16H16BrNO3/c1-4-8-18-16(3,15(19)20-5-2)14-10-11-9-12(17)6-7-13(11)21-14/h1,6-7,9-10,18H,5,8H2,2-3H3
InChIKeyIYBCIRWAEONHRL-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.20
Rot. Bonds5

About ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate

ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate (PubChem CID 62365474) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate
PubChem CID62365474
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Nameethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OCC)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C16H16BrNO3/c1-4-8-18-16(3,15(19)20-5-2)14-10-11-9-12(17)6-7-13(11)21-14/h1,6-7,9-10,18H,5,8H2,2-3H3
InChIKeyIYBCIRWAEONHRL-UHFFFAOYSA-N
XLogP3.20
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-2-(5-bromo-1-benzofuran-2-yl)propanoate
CID 54918457
ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367212
ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62915549
ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate
CID 55063389
ethyl 2-(2,4-difluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62364969
ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate
CID 62365825
ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate
CID 62367214
ethyl 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetate
CID 114732688
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
2-(5-bromo-1-benzofuran-2-yl)-2-(dimethylamino)propanoic acid
CID 43803086
ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate
CID 3769308
2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid
CID 119198892

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate?
The IUPAC name of ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate (CID 62365474) is ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate.
What is the SMILES notation for ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate?
The canonical SMILES for ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate is C#CCNC(C)(C(=O)OCC)c1cc2cc(Br)ccc2o1.
What is the InChIKey of ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate?
The InChIKey is IYBCIRWAEONHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-4-8-18-16(3,15(19)20-5-2)14-10-11-9-12(17)6-7-13(11)21-14/h1,6-7,9-10,18H,5,8H2,2-3H3.
What are the key properties of ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate?
ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate has a molecular weight of 350.21 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-1-benzofuran-2-yl)-2-(prop-2-ynylamino)propanoate is sourced from PubChem (CID 62365474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).