[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate

C17H11Br2NO4S — CID 19197504

IUPAC[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C17H11Br2NO4S/c1-2-23-16(21)11(9-20)6-10-4-3-5-12(7-10)24-17(22)14-8-13(18)15(19)25-14/h3-8H,2H2,1H3/b11-6+
InChIKeyFBPXUDSYPFPVLG-IZZDOVSWSA-N
MW485.15 g/mol
LogP4.96
Rot. Bonds5

About [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate

[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 19197504) has the molecular formula C17H11Br2NO4S and a molecular weight of 485.15 g/mol. Its IUPAC name is [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate
PubChem CID19197504
Molecular FormulaC17H11Br2NO4S
Molecular Weight485.15 g/mol
Exact Mass482.88
IUPAC Name[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C17H11Br2NO4S/c1-2-23-16(21)11(9-20)6-10-4-3-5-12(7-10)24-17(22)14-8-13(18)15(19)25-14/h3-8H,2H2,1H3/b11-6+
InChIKeyFBPXUDSYPFPVLG-IZZDOVSWSA-N
XLogP4.96
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.15
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195053
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19195097
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196728
ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
CID 19204004
ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195283
ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate
CID 19203511
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
ethyl (E)-2-cyano-3-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195302
ethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195441

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate (CID 19197504) is [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate is CCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2cc(Br)c(Br)s2)c1.
What is the InChIKey of [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is FBPXUDSYPFPVLG-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H11Br2NO4S/c1-2-23-16(21)11(9-20)6-10-4-3-5-12(7-10)24-17(22)14-8-13(18)15(19)25-14/h3-8H,2H2,1H3/b11-6+.
What are the key properties of [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate?
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 485.15 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 19197504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).