(1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate

C23H17N5O4S — CID 2876351

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESC=CCn1c2ccccc2c2nnc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)nc21
InChIInChI=1S/C23H17N5O4S/c1-2-11-27-17-10-6-5-9-16(17)19-20(27)24-23(26-25-19)33-12-18(29)32-13-28-21(30)14-7-3-4-8-15(14)22(28)31/h2-10H,1,11-13H2
InChIKeyZMXWDSUZRJFYEZ-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.05
Rot. Bonds7

About (1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate

(1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (PubChem CID 2876351) has the molecular formula C23H17N5O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
PubChem CID2876351
Molecular FormulaC23H17N5O4S
Molecular Weight459.49 g/mol
Exact Mass459.10
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESC=CCn1c2ccccc2c2nnc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)nc21
InChIInChI=1S/C23H17N5O4S/c1-2-11-27-17-10-6-5-9-16(17)19-20(27)24-23(26-25-19)33-12-18(29)32-13-28-21(30)14-7-3-4-8-15(14)22(28)31/h2-10H,1,11-13H2
InChIKeyZMXWDSUZRJFYEZ-UHFFFAOYSA-N
XLogP3.05
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_656a(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (CID 2876351) is (1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is C=CCn1c2ccccc2c2nnc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)nc21.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The InChIKey is ZMXWDSUZRJFYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O4S/c1-2-11-27-17-10-6-5-9-16(17)19-20(27)24-23(26-25-19)33-12-18(29)32-13-28-21(30)14-7-3-4-8-15(14)22(28)31/h2-10H,1,11-13H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
(1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate has a molecular weight of 459.49 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 2876351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).