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

C34H30ClN3O5S — CID 21384367

IUPACethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H30ClN3O5S/c1-3-43-34(42)25-11-15-27(16-12-25)36-31(39)22(2)44-29-19-17-28(18-20-29)37-33(41)30(21-23-9-13-26(35)14-10-23)38-32(40)24-7-5-4-6-8-24/h4-22H,3H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)/b30-21-
InChIKeyNIDOJXUIESLXIA-OFWBYEQRSA-N
MW628.15 g/mol
LogP7.05
Rot. Bonds11

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

ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (PubChem CID 21384367) has the molecular formula C34H30ClN3O5S and a molecular weight of 628.15 g/mol. Its IUPAC name is ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
PubChem CID21384367
Molecular FormulaC34H30ClN3O5S
Molecular Weight628.15 g/mol
Exact Mass627.16
IUPAC Nameethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H30ClN3O5S/c1-3-43-34(42)25-11-15-27(16-12-25)36-31(39)22(2)44-29-19-17-28(18-20-29)37-33(41)30(21-23-9-13-26(35)14-10-23)38-32(40)24-7-5-4-6-8-24/h4-22H,3H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)/b30-21-
InChIKeyNIDOJXUIESLXIA-OFWBYEQRSA-N
XLogP7.05
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.15
LogP ≤ 57.05
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-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate with MolForge

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Related Compounds

N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188092
ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21383737
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386444
N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191032
ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19305626
ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 22186645
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384397
ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19306130
N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384380
ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate
CID 19713616
N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383547
4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22190030

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (CID 21384367) is ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The InChIKey is NIDOJXUIESLXIA-OFWBYEQRSA-N. The full InChI is InChI=1S/C34H30ClN3O5S/c1-3-43-34(42)25-11-15-27(16-12-25)36-31(39)22(2)44-29-19-17-28(18-20-29)37-33(41)30(21-23-9-13-26(35)14-10-23)38-32(40)24-7-5-4-6-8-24/h4-22H,3H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)/b30-21-.
What are the key properties of ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate has a molecular weight of 628.15 g/mol, XLogP of 7.05, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 21384367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).