diethyl 5-[[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C20H25N3O5S — CID 1001549

IUPACdiethyl 5-[[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2cnn(CC)c2C)c(C(=O)OCC)c1C
InChIInChI=1S/C20H25N3O5S/c1-6-23-13(5)14(11-21-23)9-10-15(24)22-18-16(19(25)27-7-2)12(4)17(29-18)20(26)28-8-3/h9-11H,6-8H2,1-5H3,(H,22,24)/b10-9+
InChIKeyFPKOOTRNDWTUTF-MDZDMXLPSA-N
MW419.50 g/mol
LogP3.59
Rot. Bonds8

About diethyl 5-[[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1001549) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is diethyl 5-[[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID1001549
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Namediethyl 5-[[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2cnn(CC)c2C)c(C(=O)OCC)c1C
InChIInChI=1S/C20H25N3O5S/c1-6-23-13(5)14(11-21-23)9-10-15(24)22-18-16(19(25)27-7-2)12(4)17(29-18)20(26)28-8-3/h9-11H,6-8H2,1-5H3,(H,22,24)/b10-9+
InChIKeyFPKOOTRNDWTUTF-MDZDMXLPSA-N
XLogP3.59
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl 5-[[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 1001549) is diethyl 5-[[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)/C=C/c2cnn(CC)c2C)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is FPKOOTRNDWTUTF-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-6-23-13(5)14(11-21-23)9-10-15(24)22-18-16(19(25)27-7-2)12(4)17(29-18)20(26)28-8-3/h9-11H,6-8H2,1-5H3,(H,22,24)/b10-9+.
What are the key properties of diethyl 5-[[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 419.50 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1001549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).