ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C35H28FN3O6S — CID 21172283

IUPACethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4ccc(F)cc4)NC(=O)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C35H28FN3O6S/c1-2-45-35(44)24-10-16-27(17-11-24)39-31(40)21-30(34(39)43)46-28-18-14-26(15-19-28)37-33(42)29(20-22-8-12-25(36)13-9-22)38-32(41)23-6-4-3-5-7-23/h3-20,30H,2,21H2,1H3,(H,37,42)(H,38,41)/b29-20-
InChIKeyZQBOPNGBMPPODT-BRPDVVIDSA-N
MW637.69 g/mol
LogP5.84
Rot. Bonds10

About ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172283) has the molecular formula C35H28FN3O6S and a molecular weight of 637.69 g/mol. Its IUPAC name is ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID21172283
Molecular FormulaC35H28FN3O6S
Molecular Weight637.69 g/mol
Exact Mass637.17
IUPAC Nameethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4ccc(F)cc4)NC(=O)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C35H28FN3O6S/c1-2-45-35(44)24-10-16-27(17-11-24)39-31(40)21-30(34(39)43)46-28-18-14-26(15-19-28)37-33(42)29(20-22-8-12-25(36)13-9-22)38-32(41)23-6-4-3-5-7-23/h3-20,30H,2,21H2,1H3,(H,37,42)(H,38,41)/b29-20-
InChIKeyZQBOPNGBMPPODT-BRPDVVIDSA-N
XLogP5.84
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.69
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate 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 4-[2,5-dioxo-3-({[(4-sulfamoylphenyl)carbamoyl]methyl}sulfanyl)pyrrolidin-1-yl]benzoate
CID 16187117
Propyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate
CID 2608891
Ethyl 4-{[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino}benzoate
CID 3735070
Methyl 4-(2-((4-fluorophenyl)thio)acetamido)benzoate
CID 893424
Ethyl 4-({[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl}amino)benzoate
CID 2959397
Ethyl 4-(3-((4-fluorophenyl)thio)propanamido)benzoate
CID 7546488
Methyl 4-{[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino}benzoate
CID 16643908
Vegfr-2-IN-24
CID 164517124
Ethyl 4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzoate
CID 2886867
Ethyl 4-(2-((4-fluorophenyl)thio)acetamido)benzoate
CID 977101
Methyl 4-[3-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2964698
Ethyl 4-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2796510

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172283) is ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4ccc(F)cc4)NC(=O)c4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is ZQBOPNGBMPPODT-BRPDVVIDSA-N. The full InChI is InChI=1S/C35H28FN3O6S/c1-2-45-35(44)24-10-16-27(17-11-24)39-31(40)21-30(34(39)43)46-28-18-14-26(15-19-28)37-33(42)29(20-22-8-12-25(36)13-9-22)38-32(41)23-6-4-3-5-7-23/h3-20,30H,2,21H2,1H3,(H,37,42)(H,38,41)/b29-20-.
What are the key properties of ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 637.69 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).