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

C26H24N2O5S — CID 22784021

IUPACmethyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(NC(=O)/C(=C/c2ccc(OC)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H24N2O5S/c1-32-21-12-8-18(9-13-21)16-23(28-25(30)19-6-4-3-5-7-19)26(31)27-20-10-14-22(15-11-20)34-17-24(29)33-2/h3-16H,17H2,1-2H3,(H,27,31)(H,28,30)/b23-16-
InChIKeyWQJHUCZCFQUUNG-KQWNVCNZSA-N
MW476.55 g/mol
LogP4.37
Rot. Bonds9

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

methyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate (PubChem CID 22784021) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is methyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
PubChem CID22784021
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Namemethyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(NC(=O)/C(=C/c2ccc(OC)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H24N2O5S/c1-32-21-12-8-18(9-13-21)16-23(28-25(30)19-6-4-3-5-7-19)26(31)27-20-10-14-22(15-11-20)34-17-24(29)33-2/h3-16H,17H2,1-2H3,(H,27,31)(H,28,30)/b23-16-
InChIKeyWQJHUCZCFQUUNG-KQWNVCNZSA-N
XLogP4.37
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22783741
methyl 2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300494
N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
N-[(Z)-3-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783396
N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386519
N-[1-(4-hydroxyphenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 3972655
methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22784121
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 22783460
N-[3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4300653
N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300493
N-[(Z)-3-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22783612
methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300884

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate (CID 22784021) is methyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate is COC(=O)CSc1ccc(NC(=O)/C(=C/c2ccc(OC)cc2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The InChIKey is WQJHUCZCFQUUNG-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-32-21-12-8-18(9-13-21)16-23(28-25(30)19-6-4-3-5-7-19)26(31)27-20-10-14-22(15-11-20)34-17-24(29)33-2/h3-16H,17H2,1-2H3,(H,27,31)(H,28,30)/b23-16-.
What are the key properties of methyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
methyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate has a molecular weight of 476.55 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate is sourced from PubChem (CID 22784021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).