(E)-4-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid

C20H21NO5S — CID 1002810

IUPAC(E)-4-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C20H21NO5S/c1-5-26-20(25)18-17(14-7-6-11(2)12(3)10-14)13(4)27-19(18)21-15(22)8-9-16(23)24/h6-10H,5H2,1-4H3,(H,21,22)(H,23,24)/b9-8+
InChIKeyMGXNSIJLIBPALG-CMDGGOBGSA-N
MW387.46 g/mol
LogP4.10
Rot. Bonds6

About (E)-4-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 1002810) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is (E)-4-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID1002810
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name(E)-4-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C20H21NO5S/c1-5-26-20(25)18-17(14-7-6-11(2)12(3)10-14)13(4)27-19(18)21-15(22)8-9-16(23)24/h6-10H,5H2,1-4H3,(H,21,22)(H,23,24)/b9-8+
InChIKeyMGXNSIJLIBPALG-CMDGGOBGSA-N
XLogP4.10
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid (CID 1002810) is (E)-4-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid is CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C)c(C)c1.
What is the InChIKey of (E)-4-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is MGXNSIJLIBPALG-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-5-26-20(25)18-17(14-7-6-11(2)12(3)10-14)13(4)27-19(18)21-15(22)8-9-16(23)24/h6-10H,5H2,1-4H3,(H,21,22)(H,23,24)/b9-8+.
What are the key properties of (E)-4-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 387.46 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 1002810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).