ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate

C19H16Cl2N2O4S — CID 1397342

IUPACethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C=Cc2cc(Cl)cc(Cl)c2OC)c(C#N)c1C
InChIInChI=1S/C19H16Cl2N2O4S/c1-4-27-19(25)17-10(2)13(9-22)18(28-17)23-15(24)6-5-11-7-12(20)8-14(21)16(11)26-3/h5-8H,4H2,1-3H3,(H,23,24)
InChIKeyJFFZBJHSAPMGJG-UHFFFAOYSA-N
MW439.32 g/mol
LogP5.07
Rot. Bonds6

About ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate (PubChem CID 1397342) has the molecular formula C19H16Cl2N2O4S and a molecular weight of 439.32 g/mol. Its IUPAC name is ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
PubChem CID1397342
Molecular FormulaC19H16Cl2N2O4S
Molecular Weight439.32 g/mol
Exact Mass438.02
IUPAC Nameethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C=Cc2cc(Cl)cc(Cl)c2OC)c(C#N)c1C
InChIInChI=1S/C19H16Cl2N2O4S/c1-4-27-19(25)17-10(2)13(9-22)18(28-17)23-15(24)6-5-11-7-12(20)8-14(21)16(11)26-3/h5-8H,4H2,1-3H3,(H,23,24)
InChIKeyJFFZBJHSAPMGJG-UHFFFAOYSA-N
XLogP5.07
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.32
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_D(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1395143
ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 19578457
ethyl 5-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 4199458
ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 5220671
ethyl 5-[[(E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 17111564
ethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 22783113
ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 92900725
methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 1220723
3-(3,5-dichloro-2-methoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4004961
ethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 17113838
ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
CID 17314592
(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 17444383

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate (CID 1397342) is ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C=Cc2cc(Cl)cc(Cl)c2OC)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate?
The InChIKey is JFFZBJHSAPMGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4S/c1-4-27-19(25)17-10(2)13(9-22)18(28-17)23-15(24)6-5-11-7-12(20)8-14(21)16(11)26-3/h5-8H,4H2,1-3H3,(H,23,24).
What are the key properties of ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate has a molecular weight of 439.32 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 1397342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).