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

C36H35N3O6S — CID 19308938

IUPACethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccc(OC)cc3)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C36H35N3O6S/c1-4-32(35(42)37-27-18-16-26(17-19-27)36(43)45-5-2)46-30-13-9-12-28(23-30)38-34(41)31(22-24-14-20-29(44-3)21-15-24)39-33(40)25-10-7-6-8-11-25/h6-23,32H,4-5H2,1-3H3,(H,37,42)(H,38,41)(H,39,40)/b31-22+
InChIKeyURMHOQNDRRERDD-DFKUXCBWSA-N
MW637.76 g/mol
LogP6.79
Rot. Bonds13

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

ethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate (PubChem CID 19308938) has the molecular formula C36H35N3O6S and a molecular weight of 637.76 g/mol. Its IUPAC name is ethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
PubChem CID19308938
Molecular FormulaC36H35N3O6S
Molecular Weight637.76 g/mol
Exact Mass637.22
IUPAC Nameethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccc(OC)cc3)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C36H35N3O6S/c1-4-32(35(42)37-27-18-16-26(17-19-27)36(43)45-5-2)46-30-13-9-12-28(23-30)38-34(41)31(22-24-14-20-29(44-3)21-15-24)39-33(40)25-10-7-6-8-11-25/h6-23,32H,4-5H2,1-3H3,(H,37,42)(H,38,41)(H,39,40)/b31-22+
InChIKeyURMHOQNDRRERDD-DFKUXCBWSA-N
XLogP6.79
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 56.79
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-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate with MolForge

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Related Compounds

N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308907
N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308939
butyl 4-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19310128
N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 19304927
N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306065
ethyl 2-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19051700
N-[(E)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308966
N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310096
N-[(Z)-3-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313848
N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308075
butyl 4-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19314160
N-[(Z)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304883

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate (CID 19308938) is ethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccc(OC)cc3)NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of ethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
The InChIKey is URMHOQNDRRERDD-DFKUXCBWSA-N. The full InChI is InChI=1S/C36H35N3O6S/c1-4-32(35(42)37-27-18-16-26(17-19-27)36(43)45-5-2)46-30-13-9-12-28(23-30)38-34(41)31(22-24-14-20-29(44-3)21-15-24)39-33(40)25-10-7-6-8-11-25/h6-23,32H,4-5H2,1-3H3,(H,37,42)(H,38,41)(H,39,40)/b31-22+.
What are the key properties of ethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
ethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate has a molecular weight of 637.76 g/mol, XLogP of 6.79, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate is sourced from PubChem (CID 19308938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).