methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate

C25H22N2O4S — CID 22783741

IUPACmethyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22N2O4S/c1-31-23(28)17-32-21-14-12-20(13-15-21)26-25(30)22(16-18-8-4-2-5-9-18)27-24(29)19-10-6-3-7-11-19/h2-16H,17H2,1H3,(H,26,30)(H,27,29)/b22-16-
InChIKeyXRZRFEMYKPGCML-JWGURIENSA-N
MW446.53 g/mol
LogP4.36
Rot. Bonds8

About methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate

methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate (PubChem CID 22783741) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate
PubChem CID22783741
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Namemethyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22N2O4S/c1-31-23(28)17-32-21-14-12-20(13-15-21)26-25(30)22(16-18-8-4-2-5-9-18)27-24(29)19-10-6-3-7-11-19/h2-16H,17H2,1H3,(H,26,30)(H,27,29)/b22-16-
InChIKeyXRZRFEMYKPGCML-JWGURIENSA-N
XLogP4.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.36
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-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22784021
methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22784121
N-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22193502
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383598
methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300884
methyl 2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300494
N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22783738
N-[(Z)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22193496
N-[(Z)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 19713411
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190044
ethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate
CID 22784283
N-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383600

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate (CID 22783741) is methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate is COC(=O)CSc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate?
The InChIKey is XRZRFEMYKPGCML-JWGURIENSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-31-23(28)17-32-21-14-12-20(13-15-21)26-25(30)22(16-18-8-4-2-5-9-18)27-24(29)19-10-6-3-7-11-19/h2-16H,17H2,1H3,(H,26,30)(H,27,29)/b22-16-.
What are the key properties of methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate?
methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate has a molecular weight of 446.53 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate is sourced from PubChem (CID 22783741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).