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

C24H21BrN2O4S — CID 6284645

IUPACethyl 2-[[(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C)cc3Br)o2)sc(C)c1C
InChIInChI=1S/C24H21BrN2O4S/c1-5-30-24(29)21-14(3)15(4)32-23(21)27-22(28)16(12-26)11-17-7-9-20(31-17)18-8-6-13(2)10-19(18)25/h6-11H,5H2,1-4H3,(H,27,28)/b16-11+
InChIKeyKRWOJPHXJDVIIO-LFIBNONCSA-N
MW513.41 g/mol
LogP6.42
Rot. Bonds6

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

ethyl 2-[[(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 6284645) has the molecular formula C24H21BrN2O4S and a molecular weight of 513.41 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID6284645
Molecular FormulaC24H21BrN2O4S
Molecular Weight513.41 g/mol
Exact Mass512.04
IUPAC Nameethyl 2-[[(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C)cc3Br)o2)sc(C)c1C
InChIInChI=1S/C24H21BrN2O4S/c1-5-30-24(29)21-14(3)15(4)32-23(21)27-22(28)16(12-26)11-17-7-9-20(31-17)18-8-6-13(2)10-19(18)25/h6-11H,5H2,1-4H3,(H,27,28)/b16-11+
InChIKeyKRWOJPHXJDVIIO-LFIBNONCSA-N
XLogP6.42
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.41
LogP ≤ 56.42
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'}

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Related Compounds

ethyl 2-[[3-[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4045714
ethyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3757482
ethyl 2-[[2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4286850
(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188276
ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382441
ethyl 2-[[(E)-3-(3-bromo-4-ethoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382319
ethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3804141
(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 1491702
ethyl 2-[[3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3113839
ethyl 2-[[(E)-2-cyano-3-(3-iodophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382498
ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382144
ethyl 2-[[(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 6284645) is ethyl 2-[[(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C)cc3Br)o2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is KRWOJPHXJDVIIO-LFIBNONCSA-N. The full InChI is InChI=1S/C24H21BrN2O4S/c1-5-30-24(29)21-14(3)15(4)32-23(21)27-22(28)16(12-26)11-17-7-9-20(31-17)18-8-6-13(2)10-19(18)25/h6-11H,5H2,1-4H3,(H,27,28)/b16-11+.
What are the key properties of ethyl 2-[[(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 513.41 g/mol, XLogP of 6.42, 6 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-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 6284645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).