ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate

C28H23NO3S — CID 19174432

IUPACethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C(=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23NO3S/c1-2-32-28(31)25-24(22-16-10-5-11-17-22)19-33-27(25)29-26(30)23(21-14-8-4-9-15-21)18-20-12-6-3-7-13-20/h3-19H,2H2,1H3,(H,29,30)/b23-18+
InChIKeyUSZVLDBZQFAMNW-PTGBLXJZSA-N
MW453.56 g/mol
LogP6.77
Rot. Bonds7

About ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 19174432) has the molecular formula C28H23NO3S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID19174432
Molecular FormulaC28H23NO3S
Molecular Weight453.56 g/mol
Exact Mass453.14
IUPAC Nameethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C(=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23NO3S/c1-2-32-28(31)25-24(22-16-10-5-11-17-22)19-33-27(25)29-26(30)23(21-14-8-4-9-15-21)18-20-12-6-3-7-13-20/h3-19H,2H2,1H3,(H,29,30)/b23-18+
InChIKeyUSZVLDBZQFAMNW-PTGBLXJZSA-N
XLogP6.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-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

Related Compounds

ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2311394
ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1181708
ethyl 2-[[2-cyano-3-(2-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1181710
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108757090
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 2-formamido-4-(4-phenylphenyl)thiophene-3-carboxylate
CID 1049899
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate (CID 19174432) is ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C(=C/c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is USZVLDBZQFAMNW-PTGBLXJZSA-N. The full InChI is InChI=1S/C28H23NO3S/c1-2-32-28(31)25-24(22-16-10-5-11-17-22)19-33-27(25)29-26(30)23(21-14-8-4-9-15-21)18-20-12-6-3-7-13-20/h3-19H,2H2,1H3,(H,29,30)/b23-18+.
What are the key properties of ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19174432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).