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

C34H30ClN3O5S — CID 19305626

IUPACethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C34H30ClN3O5S/c1-3-43-34(42)25-15-17-27(18-16-25)36-31(39)22(2)44-29-14-8-13-28(21-29)37-33(41)30(20-23-9-7-12-26(35)19-23)38-32(40)24-10-5-4-6-11-24/h4-22H,3H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)/b30-20-
InChIKeyRFKDGEJEPPETGW-COEJQBHMSA-N
MW628.15 g/mol
LogP7.05
Rot. Bonds11

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

ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (PubChem CID 19305626) has the molecular formula C34H30ClN3O5S and a molecular weight of 628.15 g/mol. Its IUPAC name is ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
PubChem CID19305626
Molecular FormulaC34H30ClN3O5S
Molecular Weight628.15 g/mol
Exact Mass627.16
IUPAC Nameethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C34H30ClN3O5S/c1-3-43-34(42)25-15-17-27(18-16-25)36-31(39)22(2)44-29-14-8-13-28(21-29)37-33(41)30(20-23-9-7-12-26(35)19-23)38-32(40)24-10-5-4-6-11-24/h4-22H,3H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)/b30-20-
InChIKeyRFKDGEJEPPETGW-COEJQBHMSA-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-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate with MolForge

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Related Compounds

N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305595
ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19313114
ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21384367
ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19306130
N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384186
N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319099
N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305613
N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305909
N-[(E)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308194
N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319096
N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187251
N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319092

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (CID 19305626) is ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The InChIKey is RFKDGEJEPPETGW-COEJQBHMSA-N. The full InChI is InChI=1S/C34H30ClN3O5S/c1-3-43-34(42)25-15-17-27(18-16-25)36-31(39)22(2)44-29-14-8-13-28(21-29)37-33(41)30(20-23-9-7-12-26(35)19-23)38-32(40)24-10-5-4-6-11-24/h4-22H,3H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)/b30-20-.
What are the key properties of ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-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-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 19305626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).