ethyl 4-(4-chlorophenyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate

C20H16ClNO4S — CID 5450806

IUPACethyl 4-(4-chlorophenyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)/C=C/c1ccco1
InChIInChI=1S/C20H16ClNO4S/c1-2-25-20(24)18-16(13-5-7-14(21)8-6-13)12-27-19(18)22-17(23)10-9-15-4-3-11-26-15/h3-12H,2H2,1H3,(H,22,23)/b10-9+
InChIKeyCLPAEVAWFPKFEV-MDZDMXLPSA-N
MW401.87 g/mol
LogP5.49
Rot. Bonds6

About ethyl 4-(4-chlorophenyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 5450806) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID5450806
Molecular FormulaC20H16ClNO4S
Molecular Weight401.87 g/mol
Exact Mass401.05
IUPAC Nameethyl 4-(4-chlorophenyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)/C=C/c1ccco1
InChIInChI=1S/C20H16ClNO4S/c1-2-25-20(24)18-16(13-5-7-14(21)8-6-13)12-27-19(18)22-17(23)10-9-15-4-3-11-26-15/h3-12H,2H2,1H3,(H,22,23)/b10-9+
InChIKeyCLPAEVAWFPKFEV-MDZDMXLPSA-N
XLogP5.49
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.87
LogP ≤ 55.49
H-Bond Donors ≤ 51
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'}

Analyze ethyl 4-(4-chlorophenyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate 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 ethyl 4-(4-chlorophenyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate (CID 5450806) is ethyl 4-(4-chlorophenyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)/C=C/c1ccco1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is CLPAEVAWFPKFEV-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c1-2-25-20(24)18-16(13-5-7-14(21)8-6-13)12-27-19(18)22-17(23)10-9-15-4-3-11-26-15/h3-12H,2H2,1H3,(H,22,23)/b10-9+.
What are the key properties of ethyl 4-(4-chlorophenyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 401.87 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 5450806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).