2-[(4-phenoxathiin-10-ium-10-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate

C25H22NO5S+ — CID 58341506

IUPAC2-[(4-phenoxathiin-10-ium-10-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C25H21NO5S/c1-17(2)24(27)29-16-15-26-25(28)30-18-11-13-19(14-12-18)32-22-9-5-3-7-20(22)31-21-8-4-6-10-23(21)32/h3-14H,1,15-16H2,2H3/p+1
InChIKeyRYMSMNDHSTUXCI-UHFFFAOYSA-O
MW448.52 g/mol
LogP5.10
Rot. Bonds6

About 2-[(4-phenoxathiin-10-ium-10-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate

2-[(4-phenoxathiin-10-ium-10-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 58341506) has the molecular formula C25H22NO5S+ and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[(4-phenoxathiin-10-ium-10-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(4-phenoxathiin-10-ium-10-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID58341506
Molecular FormulaC25H22NO5S+
Molecular Weight448.52 g/mol
Exact Mass448.12
IUPAC Name2-[(4-phenoxathiin-10-ium-10-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C25H21NO5S/c1-17(2)24(27)29-16-15-26-25(28)30-18-11-13-19(14-12-18)32-22-9-5-3-7-20(22)31-21-8-4-6-10-23(21)32/h3-14H,1,15-16H2,2H3/p+1
InChIKeyRYMSMNDHSTUXCI-UHFFFAOYSA-O
XLogP5.10
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-[(4-phenoxathiin-10-ium-10-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(4-phenoxathiin-10-ium-10-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate (CID 58341506) is 2-[(4-phenoxathiin-10-ium-10-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(4-phenoxathiin-10-ium-10-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(4-phenoxathiin-10-ium-10-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)Oc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 2-[(4-phenoxathiin-10-ium-10-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is RYMSMNDHSTUXCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21NO5S/c1-17(2)24(27)29-16-15-26-25(28)30-18-11-13-19(14-12-18)32-22-9-5-3-7-20(22)31-21-8-4-6-10-23(21)32/h3-14H,1,15-16H2,2H3/p+1.
What are the key properties of 2-[(4-phenoxathiin-10-ium-10-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
2-[(4-phenoxathiin-10-ium-10-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 448.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenoxathiin-10-ium-10-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 58341506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).