ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

C39H32ClN3O5S — CID 19306130

IUPACethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)cc1
InChIInChI=1S/C39H32ClN3O5S/c1-2-48-39(47)29-18-22-31(23-19-29)41-38(46)35(27-10-5-3-6-11-27)49-33-15-9-14-32(25-33)42-37(45)34(24-26-16-20-30(40)21-17-26)43-36(44)28-12-7-4-8-13-28/h3-25,35H,2H2,1H3,(H,41,46)(H,42,45)(H,43,44)/b34-24-
InChIKeyZHRJAKTXKZSBHF-BCJTWVECSA-N
MW690.22 g/mol
LogP8.40
Rot. Bonds12

About ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 19306130) has the molecular formula C39H32ClN3O5S and a molecular weight of 690.22 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
PubChem CID19306130
Molecular FormulaC39H32ClN3O5S
Molecular Weight690.22 g/mol
Exact Mass689.18
IUPAC Nameethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)cc1
InChIInChI=1S/C39H32ClN3O5S/c1-2-48-39(47)29-18-22-31(23-19-29)41-38(46)35(27-10-5-3-6-11-27)49-33-15-9-14-32(25-33)42-37(45)34(24-26-16-20-30(40)21-17-26)43-36(44)28-12-7-4-8-13-28/h3-25,35H,2H2,1H3,(H,41,46)(H,42,45)(H,43,44)/b34-24-
InChIKeyZHRJAKTXKZSBHF-BCJTWVECSA-N
XLogP8.40
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.22
LogP ≤ 58.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]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-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19307282
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306103
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19306160
ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19314194
N-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313875
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19322327
ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19305626
N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310147
ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21384367
N-[(Z)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304958
N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306105
N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308979

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 19306130) is ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The InChIKey is ZHRJAKTXKZSBHF-BCJTWVECSA-N. The full InChI is InChI=1S/C39H32ClN3O5S/c1-2-48-39(47)29-18-22-31(23-19-29)41-38(46)35(27-10-5-3-6-11-27)49-33-15-9-14-32(25-33)42-37(45)34(24-26-16-20-30(40)21-17-26)43-36(44)28-12-7-4-8-13-28/h3-25,35H,2H2,1H3,(H,41,46)(H,42,45)(H,43,44)/b34-24-.
What are the key properties of ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 690.22 g/mol, XLogP of 8.40, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 19306130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).