[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate

C15H10BrNO5S — CID 3460365

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C15H10BrNO5S/c16-14-6-5-13(23-14)12(18)9-22-15(19)7-4-10-2-1-3-11(8-10)17(20)21/h1-8H,9H2
InChIKeyCAFUKMIJDQRERI-UHFFFAOYSA-N
MW396.22 g/mol
LogP3.86
Rot. Bonds6

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate (PubChem CID 3460365) has the molecular formula C15H10BrNO5S and a molecular weight of 396.22 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
PubChem CID3460365
Molecular FormulaC15H10BrNO5S
Molecular Weight396.22 g/mol
Exact Mass394.95
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C15H10BrNO5S/c16-14-6-5-13(23-14)12(18)9-22-15(19)7-4-10-2-1-3-11(8-10)17(20)21/h1-8H,9H2
InChIKeyCAFUKMIJDQRERI-UHFFFAOYSA-N
XLogP3.86
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2357355
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567389
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990337
[2-(azocan-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290974
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7542809
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812321
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2568118
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3469398
3-(3-nitrophenyl)prop-2-enamide
CID 692292

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate (CID 3460365) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate is O=C(C=Cc1cccc([N+](=O)[O-])c1)OCC(=O)c1ccc(Br)s1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is CAFUKMIJDQRERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO5S/c16-14-6-5-13(23-14)12(18)9-22-15(19)7-4-10-2-1-3-11(8-10)17(20)21/h1-8H,9H2.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 396.22 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 3460365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).