2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate

C20H23N3O5S — CID 58975667

IUPAC2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)/C(C#N)=C/c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C20H23N3O5S/c1-15(2)20(25)28-10-7-22-19(24)17(14-21)13-16-3-5-18(6-4-16)23-8-11-29(26,27)12-9-23/h3-6,13H,1,7-12H2,2H3,(H,22,24)/b17-13+
InChIKeyYQRLZIPWBUQYHH-GHRIWEEISA-N
MW417.49 g/mol
LogP1.06
Rot. Bonds7

About 2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate

2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 58975667) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID58975667
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)/C(C#N)=C/c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C20H23N3O5S/c1-15(2)20(25)28-10-7-22-19(24)17(14-21)13-16-3-5-18(6-4-16)23-8-11-29(26,27)12-9-23/h3-6,13H,1,7-12H2,2H3,(H,22,24)/b17-13+
InChIKeyYQRLZIPWBUQYHH-GHRIWEEISA-N
XLogP1.06
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate (CID 58975667) is 2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)/C(C#N)=C/c1ccc(N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is YQRLZIPWBUQYHH-GHRIWEEISA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-15(2)20(25)28-10-7-22-19(24)17(14-21)13-16-3-5-18(6-4-16)23-8-11-29(26,27)12-9-23/h3-6,13H,1,7-12H2,2H3,(H,22,24)/b17-13+.
What are the key properties of 2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate?
2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 417.49 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 58975667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).