ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate

C29H23F2NO4S — CID 2311394

IUPACethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C29H23F2NO4S/c1-2-35-28(34)25-24(21-11-7-4-8-12-21)18-37-27(25)32-26(33)23(20-9-5-3-6-10-20)17-19-13-15-22(16-14-19)36-29(30)31/h3-18,29H,2H2,1H3,(H,32,33)/b23-17+
InChIKeyWEDWTNQOZNDKBP-HAVVHWLPSA-N
MW519.57 g/mol
LogP7.37
Rot. Bonds9

About ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 2311394) has the molecular formula C29H23F2NO4S and a molecular weight of 519.57 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID2311394
Molecular FormulaC29H23F2NO4S
Molecular Weight519.57 g/mol
Exact Mass519.13
IUPAC Nameethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C29H23F2NO4S/c1-2-35-28(34)25-24(21-11-7-4-8-12-21)18-37-27(25)32-26(33)23(20-9-5-3-6-10-20)17-19-13-15-22(16-14-19)36-29(30)31/h3-18,29H,2H2,1H3,(H,32,33)/b23-17+
InChIKeyWEDWTNQOZNDKBP-HAVVHWLPSA-N
XLogP7.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 57.37
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-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)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 19174432
ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1193810
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1181708
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
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 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4170603
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate (CID 2311394) is ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is WEDWTNQOZNDKBP-HAVVHWLPSA-N. The full InChI is InChI=1S/C29H23F2NO4S/c1-2-35-28(34)25-24(21-11-7-4-8-12-21)18-37-27(25)32-26(33)23(20-9-5-3-6-10-20)17-19-13-15-22(16-14-19)36-29(30)31/h3-18,29H,2H2,1H3,(H,32,33)/b23-17+.
What are the key properties of ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 519.57 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-[4-(difluoromethoxy)phenyl]-2-phenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2311394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).