ethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate

C23H28N2O8S — CID 139417283

IUPACethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate
SMILESCCOC(=O)/C=C\Nc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cnc1OC
InChIInChI=1S/C23H28N2O8S/c1-6-33-22(26)7-9-24-19-11-16(14-25-23(19)32-5)15-34(27,28)10-8-18-20(30-3)12-17(29-2)13-21(18)31-4/h7-14,24H,6,15H2,1-5H3/b9-7-,10-8+
InChIKeyVZULWZDTGRNWQL-FKJILZIQSA-N
MW492.55 g/mol
LogP3.19
Rot. Bonds12

About ethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate

ethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate (PubChem CID 139417283) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is ethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate
PubChem CID139417283
Molecular FormulaC23H28N2O8S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Nameethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate
SMILESCCOC(=O)/C=C\Nc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cnc1OC
InChIInChI=1S/C23H28N2O8S/c1-6-33-22(26)7-9-24-19-11-16(14-25-23(19)32-5)15-34(27,28)10-8-18-20(30-3)12-17(29-2)13-21(18)31-4/h7-14,24H,6,15H2,1-5H3/b9-7-,10-8+
InChIKeyVZULWZDTGRNWQL-FKJILZIQSA-N
XLogP3.19
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate
CID 126519336
(Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 126519288
(Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one
CID 126519340
(Z)-1-(2-chloro-3,4,5-trimethoxyphenyl)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-en-1-one
CID 126519477
4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid
CID 126559014
(Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one
CID 126559020
(E)-1-(3,4-dimethoxyphenyl)-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]prop-2-en-1-one
CID 126519311
2-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
CID 126560347
(E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one
CID 145244703
(E)-1-(4-chlorophenyl)-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]prop-2-en-1-one
CID 126519354
methyl N-[2-methoxy-5-[[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]carbamate
CID 142801174
methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate
CID 70685313

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate (CID 139417283) is ethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate is CCOC(=O)/C=C\Nc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cnc1OC.
What is the InChIKey of ethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate?
The InChIKey is VZULWZDTGRNWQL-FKJILZIQSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-6-33-22(26)7-9-24-19-11-16(14-25-23(19)32-5)15-34(27,28)10-8-18-20(30-3)12-17(29-2)13-21(18)31-4/h7-14,24H,6,15H2,1-5H3/b9-7-,10-8+.
What are the key properties of ethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate?
ethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate has a molecular weight of 492.55 g/mol, XLogP of 3.19, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate is sourced from PubChem (CID 139417283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).