methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate

C35H33N3O5S — CID 19313274

IUPACmethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
SMILESCCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2C)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C35H33N3O5S/c1-4-31(34(41)37-29-20-11-10-19-28(29)35(42)43-3)44-27-18-12-17-26(22-27)36-33(40)30(21-25-16-9-8-13-23(25)2)38-32(39)24-14-6-5-7-15-24/h5-22,31H,4H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)/b30-21+
InChIKeySWELCYSXLDIARX-MWAVMZGNSA-N
MW607.73 g/mol
LogP6.70
Rot. Bonds11

About methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate

methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate (PubChem CID 19313274) has the molecular formula C35H33N3O5S and a molecular weight of 607.73 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
PubChem CID19313274
Molecular FormulaC35H33N3O5S
Molecular Weight607.73 g/mol
Exact Mass607.21
IUPAC Namemethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
SMILESCCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2C)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C35H33N3O5S/c1-4-31(34(41)37-29-20-11-10-19-28(29)35(42)43-3)44-27-18-12-17-26(22-27)36-33(40)30(21-25-16-9-8-13-23(25)2)38-32(39)24-14-6-5-7-15-24/h5-22,31H,4H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)/b30-21+
InChIKeySWELCYSXLDIARX-MWAVMZGNSA-N
XLogP6.70
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate with MolForge

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Related Compounds

methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19305786
methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19315002
N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19313257
N-[(E)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309239
N-[(E)-3-[3-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313821
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19309098
N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19313290
N-[(E)-3-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314111
2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide
CID 19306092
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307795
N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314091
N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314101

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
The IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate (CID 19313274) is methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
The canonical SMILES for methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate is CCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2C)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
The InChIKey is SWELCYSXLDIARX-MWAVMZGNSA-N. The full InChI is InChI=1S/C35H33N3O5S/c1-4-31(34(41)37-29-20-11-10-19-28(29)35(42)43-3)44-27-18-12-17-26(22-27)36-33(40)30(21-25-16-9-8-13-23(25)2)38-32(39)24-14-6-5-7-15-24/h5-22,31H,4H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)/b30-21+.
What are the key properties of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate?
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate has a molecular weight of 607.73 g/mol, XLogP of 6.70, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate is sourced from PubChem (CID 19313274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).