methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate

C19H18N2O5S — CID 1220723

IUPACmethyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C=Cc2ccc(OC)c(OC)c2)c(C#N)c1C
InChIInChI=1S/C19H18N2O5S/c1-11-13(10-20)18(27-17(11)19(23)26-4)21-16(22)8-6-12-5-7-14(24-2)15(9-12)25-3/h5-9H,1-4H3,(H,21,22)
InChIKeyLOUZLYNJBWWBEM-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.38
Rot. Bonds6

About methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate

methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate (PubChem CID 1220723) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
PubChem CID1220723
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Namemethyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C=Cc2ccc(OC)c(OC)c2)c(C#N)c1C
InChIInChI=1S/C19H18N2O5S/c1-11-13(10-20)18(27-17(11)19(23)26-4)21-16(22)8-6-12-5-7-14(24-2)15(9-12)25-3/h5-9H,1-4H3,(H,21,22)
InChIKeyLOUZLYNJBWWBEM-UHFFFAOYSA-N
XLogP3.38
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1222857
methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 1022810
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220608
(E)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220609
methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6075125
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220585
(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 17444383
propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate
CID 1221546
ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 5065200
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 6159506
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3524283
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6003870

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate (CID 1220723) is methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)C=Cc2ccc(OC)c(OC)c2)c(C#N)c1C.
What is the InChIKey of methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate?
The InChIKey is LOUZLYNJBWWBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-11-13(10-20)18(27-17(11)19(23)26-4)21-16(22)8-6-12-5-7-14(24-2)15(9-12)25-3/h5-9H,1-4H3,(H,21,22).
What are the key properties of methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate?
methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 1220723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).