ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C17H15BrN2O3S2 — CID 21382441

IUPACethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(Br)s2)sc(C)c1C
InChIInChI=1S/C17H15BrN2O3S2/c1-4-23-17(22)14-9(2)10(3)24-16(14)20-15(21)11(8-19)7-12-5-6-13(18)25-12/h5-7H,4H2,1-3H3,(H,20,21)/b11-7+
InChIKeyYFKDCIZEXKTJHJ-YRNVUSSQSA-N
MW439.36 g/mol
LogP4.91
Rot. Bonds5

About ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 21382441) has the molecular formula C17H15BrN2O3S2 and a molecular weight of 439.36 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID21382441
Molecular FormulaC17H15BrN2O3S2
Molecular Weight439.36 g/mol
Exact Mass437.97
IUPAC Nameethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(Br)s2)sc(C)c1C
InChIInChI=1S/C17H15BrN2O3S2/c1-4-23-17(22)14-9(2)10(3)24-16(14)20-15(21)11(8-19)7-12-5-6-13(18)25-12/h5-7H,4H2,1-3H3,(H,20,21)/b11-7+
InChIKeyYFKDCIZEXKTJHJ-YRNVUSSQSA-N
XLogP4.91
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 54.91
H-Bond Donors ≤ 51
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'}

Analyze ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[(E)-3-(3-bromo-4-ethoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382319
ethyl 2-[[2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4286850
ethyl 2-[[(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382496
ethyl 2-[[(E)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382312
ethyl 2-[[(E)-2-cyano-3-(3-iodophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382498
ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382461
ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16547341
ethyl 2-[[2-cyano-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3939716
ethyl 2-[[(E)-2-cyano-3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382460
ethyl 2-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6067172
ethyl 2-[[(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6284645
ethyl 2-[[2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3258329

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 21382441) is ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(Br)s2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is YFKDCIZEXKTJHJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H15BrN2O3S2/c1-4-23-17(22)14-9(2)10(3)24-16(14)20-15(21)11(8-19)7-12-5-6-13(18)25-12/h5-7H,4H2,1-3H3,(H,20,21)/b11-7+.
What are the key properties of ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 439.36 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 21382441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).