dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate

C20H21NO7S — CID 1222857

IUPACdimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C=Cc2ccc(OC)c(OC)c2)c(C(=O)OC)c1C
InChIInChI=1S/C20H21NO7S/c1-11-16(19(23)27-4)18(29-17(11)20(24)28-5)21-15(22)9-7-12-6-8-13(25-2)14(10-12)26-3/h6-10H,1-5H3,(H,21,22)
InChIKeyYTZLTEYWDMGBJL-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.30
Rot. Bonds7

About dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1222857) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID1222857
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Namedimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C=Cc2ccc(OC)c(OC)c2)c(C(=O)OC)c1C
InChIInChI=1S/C20H21NO7S/c1-11-16(19(23)27-4)18(29-17(11)20(24)28-5)21-15(22)9-7-12-6-8-13(25-2)14(10-12)26-3/h6-10H,1-5H3,(H,21,22)
InChIKeyYTZLTEYWDMGBJL-UHFFFAOYSA-N
XLogP3.30
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6075125
methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 1220723
ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 5065200
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6003870
diethyl 5-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6271718
diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1183523
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 6159506
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1183653
methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate
CID 44918669
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4161456
dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 4117913
ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 2373035

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 1222857) is dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)C=Cc2ccc(OC)c(OC)c2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is YTZLTEYWDMGBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-11-16(19(23)27-4)18(29-17(11)20(24)28-5)21-15(22)9-7-12-6-8-13(25-2)14(10-12)26-3/h6-10H,1-5H3,(H,21,22).
What are the key properties of dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 419.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1222857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).