methyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate

C24H21ClN2O5S — CID 51138289

IUPACmethyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate
SMILESCCCc1cc(C(=O)OC)c(NC(=O)/C(C#N)=C/c2ccc(COc3cccc(Cl)c3)o2)s1
InChIInChI=1S/C24H21ClN2O5S/c1-3-5-20-12-21(24(29)30-2)23(33-20)27-22(28)15(13-26)10-18-8-9-19(32-18)14-31-17-7-4-6-16(25)11-17/h4,6-12H,3,5,14H2,1-2H3,(H,27,28)/b15-10+
InChIKeyXQEOOQNJTGSJSC-XNTDXEJSSA-N
MW484.96 g/mol
LogP5.86
Rot. Bonds9

About methyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate

methyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate (PubChem CID 51138289) has the molecular formula C24H21ClN2O5S and a molecular weight of 484.96 g/mol. Its IUPAC name is methyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate
PubChem CID51138289
Molecular FormulaC24H21ClN2O5S
Molecular Weight484.96 g/mol
Exact Mass484.09
IUPAC Namemethyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate
SMILESCCCc1cc(C(=O)OC)c(NC(=O)/C(C#N)=C/c2ccc(COc3cccc(Cl)c3)o2)s1
InChIInChI=1S/C24H21ClN2O5S/c1-3-5-20-12-21(24(29)30-2)23(33-20)27-22(28)15(13-26)10-18-8-9-19(32-18)14-31-17-7-4-6-16(25)11-17/h4,6-12H,3,5,14H2,1-2H3,(H,27,28)/b15-10+
InChIKeyXQEOOQNJTGSJSC-XNTDXEJSSA-N
XLogP5.86
TPSA101.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.96
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate with MolForge

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Related Compounds

(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 17266404
methyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate
CID 17381031
methyl 2-[[(E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoyl]amino]-5-propylthiophene-3-carboxylate
CID 6128939
(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide
CID 17280922
ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21381317
methyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate
CID 4107402
methyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate
CID 994801
(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide
CID 17280923
(Z)-2-cyano-N-cyclopropyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide
CID 51064391
(Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 124646614
(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 17280419
methyl 2-[(3-ethoxybenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 874617

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate (CID 51138289) is methyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate is CCCc1cc(C(=O)OC)c(NC(=O)/C(C#N)=C/c2ccc(COc3cccc(Cl)c3)o2)s1.
What is the InChIKey of methyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate?
The InChIKey is XQEOOQNJTGSJSC-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H21ClN2O5S/c1-3-5-20-12-21(24(29)30-2)23(33-20)27-22(28)15(13-26)10-18-8-9-19(32-18)14-31-17-7-4-6-16(25)11-17/h4,6-12H,3,5,14H2,1-2H3,(H,27,28)/b15-10+.
What are the key properties of methyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate?
methyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate has a molecular weight of 484.96 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-propylthiophene-3-carboxylate is sourced from PubChem (CID 51138289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).