[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C16H14BrNO3S — CID 2549089

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Br)c1)NCc1cccs1
InChIInChI=1S/C16H14BrNO3S/c17-13-4-1-3-12(9-13)6-7-16(20)21-11-15(19)18-10-14-5-2-8-22-14/h1-9H,10-11H2,(H,18,19)/b7-6+
InChIKeyISFIGVOTFDJFQO-VOTSOKGWSA-N
MW380.26 g/mol
LogP3.38
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 2549089) has the molecular formula C16H14BrNO3S and a molecular weight of 380.26 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID2549089
Molecular FormulaC16H14BrNO3S
Molecular Weight380.26 g/mol
Exact Mass378.99
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Br)c1)NCc1cccs1
InChIInChI=1S/C16H14BrNO3S/c17-13-4-1-3-12(9-13)6-7-16(20)21-11-15(19)18-10-14-5-2-8-22-14/h1-9H,10-11H2,(H,18,19)/b7-6+
InChIKeyISFIGVOTFDJFQO-VOTSOKGWSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate
CID 2428898
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552529
[2-(benzhydrylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2348205
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate
CID 2508983
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2512293
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516256
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-bromobenzoate
CID 2625652
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6219339
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613009
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2629775
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 4802083
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4853306

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 2549089) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(Br)c1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is ISFIGVOTFDJFQO-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H14BrNO3S/c17-13-4-1-3-12(9-13)6-7-16(20)21-11-15(19)18-10-14-5-2-8-22-14/h1-9H,10-11H2,(H,18,19)/b7-6+.
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 380.26 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 2549089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).