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

C35H33N3O6S — CID 22186645

IUPACethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3OC)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C35H33N3O6S/c1-4-44-35(42)25-14-16-27(17-15-25)36-32(39)23(2)45-29-20-18-28(19-21-29)37-34(41)30(22-26-12-8-9-13-31(26)43-3)38-33(40)24-10-6-5-7-11-24/h5-23H,4H2,1-3H3,(H,36,39)(H,37,41)(H,38,40)/b30-22-
InChIKeyZHODVVFXJGGDAY-SWKFRHMKSA-N
MW623.73 g/mol
LogP6.40
Rot. Bonds12

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

ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (PubChem CID 22186645) has the molecular formula C35H33N3O6S and a molecular weight of 623.73 g/mol. Its IUPAC name is ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
PubChem CID22186645
Molecular FormulaC35H33N3O6S
Molecular Weight623.73 g/mol
Exact Mass623.21
IUPAC Nameethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3OC)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C35H33N3O6S/c1-4-44-35(42)25-14-16-27(17-15-25)36-32(39)23(2)45-29-20-18-28(19-21-29)37-34(41)30(22-26-12-8-9-13-31(26)43-3)38-33(40)24-10-6-5-7-11-24/h5-23H,4H2,1-3H3,(H,36,39)(H,37,41)(H,38,40)/b30-22-
InChIKeyZHODVVFXJGGDAY-SWKFRHMKSA-N
XLogP6.40
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate with MolForge

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Related Compounds

4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22186670
butyl 4-[2-[4-[[(Z)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21385455
N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186667
ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21384367
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187079
ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19313114
3-[2-[4-[[(Z)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22187091
N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309051
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22186676
N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187073
ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21383737
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (CID 22186645) is ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3OC)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The InChIKey is ZHODVVFXJGGDAY-SWKFRHMKSA-N. The full InChI is InChI=1S/C35H33N3O6S/c1-4-44-35(42)25-14-16-27(17-15-25)36-32(39)23(2)45-29-20-18-28(19-21-29)37-34(41)30(22-26-12-8-9-13-31(26)43-3)38-33(40)24-10-6-5-7-11-24/h5-23H,4H2,1-3H3,(H,36,39)(H,37,41)(H,38,40)/b30-22-.
What are the key properties of ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate has a molecular weight of 623.73 g/mol, XLogP of 6.40, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 22186645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).