methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate

C26H24N2O4S — CID 19300884

IUPACmethyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(C)cc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H24N2O4S/c1-18-11-13-19(14-12-18)15-23(28-25(30)20-7-4-3-5-8-20)26(31)27-21-9-6-10-22(16-21)33-17-24(29)32-2/h3-16H,17H2,1-2H3,(H,27,31)(H,28,30)/b23-15+
InChIKeyLIVTWOOBGJTTOI-HZHRSRAPSA-N
MW460.56 g/mol
LogP4.67
Rot. Bonds8

About methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate

methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate (PubChem CID 19300884) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
PubChem CID19300884
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Namemethyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(C)cc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C26H24N2O4S/c1-18-11-13-19(14-12-18)15-23(28-25(30)20-7-4-3-5-8-20)26(31)27-21-9-6-10-22(16-21)33-17-24(29)32-2/h3-16H,17H2,1-2H3,(H,27,31)(H,28,30)/b23-15+
InChIKeyLIVTWOOBGJTTOI-HZHRSRAPSA-N
XLogP4.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300494
methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300448
N-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301636
ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300633
N-[(E)-3-[3-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300897
N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300882
methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22783741
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313747
N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312601
N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300493
5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 19313785
N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301625

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate (CID 19300884) is methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate is COC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(C)cc2)NC(=O)c2ccccc2)c1.
What is the InChIKey of methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The InChIKey is LIVTWOOBGJTTOI-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-18-11-13-19(14-12-18)15-23(28-25(30)20-7-4-3-5-8-20)26(31)27-21-9-6-10-22(16-21)33-17-24(29)32-2/h3-16H,17H2,1-2H3,(H,27,31)(H,28,30)/b23-15+.
What are the key properties of methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate has a molecular weight of 460.56 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate is sourced from PubChem (CID 19300884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).