ethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate

C27H26N2O5S — CID 19300518

IUPACethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cccc(NC(=O)/C(=C\c2ccccc2OC)NC(=O)c2ccccc2)c1
InChIInChI=1S/C27H26N2O5S/c1-3-34-25(30)18-35-22-14-9-13-21(17-22)28-27(32)23(16-20-12-7-8-15-24(20)33-2)29-26(31)19-10-5-4-6-11-19/h4-17H,3,18H2,1-2H3,(H,28,32)(H,29,31)/b23-16+
InChIKeyBZBNXOYQWWQOTE-XQNSMLJCSA-N
MW490.58 g/mol
LogP4.76
Rot. Bonds10

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

ethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate (PubChem CID 19300518) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is ethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
PubChem CID19300518
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Nameethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cccc(NC(=O)/C(=C\c2ccccc2OC)NC(=O)c2ccccc2)c1
InChIInChI=1S/C27H26N2O5S/c1-3-34-25(30)18-35-22-14-9-13-21(17-22)28-27(32)23(16-20-12-7-8-15-24(20)33-2)29-26(31)19-10-5-4-6-11-19/h4-17H,3,18H2,1-2H3,(H,28,32)(H,29,31)/b23-16+
InChIKeyBZBNXOYQWWQOTE-XQNSMLJCSA-N
XLogP4.76
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.76
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

N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19301342
ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19309154
N-[(Z)-1-(2-methoxyphenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301349
ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300633
methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300448
N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300515
N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309181
N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19309157
N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319987
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-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301636

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate (CID 19300518) is ethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate is CCOC(=O)CSc1cccc(NC(=O)/C(=C\c2ccccc2OC)NC(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
The InChIKey is BZBNXOYQWWQOTE-XQNSMLJCSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-3-34-25(30)18-35-22-14-9-13-21(17-22)28-27(32)23(16-20-12-7-8-15-24(20)33-2)29-26(31)19-10-5-4-6-11-19/h4-17H,3,18H2,1-2H3,(H,28,32)(H,29,31)/b23-16+.
What are the key properties of ethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate?
ethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate has a molecular weight of 490.58 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate is sourced from PubChem (CID 19300518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).