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

C23H19N5O4S — CID 2893606

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESCC(C)n1c2ccccc2c2nnc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)nc21
InChIInChI=1S/C23H19N5O4S/c1-13(2)28-17-10-6-5-9-16(17)19-20(28)24-23(26-25-19)33-11-18(29)32-12-27-21(30)14-7-3-4-8-15(14)22(27)31/h3-10,13H,11-12H2,1-2H3
InChIKeyXNDHKJMEIBOSRQ-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.45
Rot. Bonds6

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

(1,3-dioxoisoindol-2-yl)methyl 2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (PubChem CID 2893606) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
PubChem CID2893606
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESCC(C)n1c2ccccc2c2nnc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)nc21
InChIInChI=1S/C23H19N5O4S/c1-13(2)28-17-10-6-5-9-16(17)19-20(28)24-23(26-25-19)33-11-18(29)32-12-27-21(30)14-7-3-4-8-15(14)22(27)31/h3-10,13H,11-12H2,1-2H3
InChIKeyXNDHKJMEIBOSRQ-UHFFFAOYSA-N
XLogP3.45
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (CID 2893606) is (1,3-dioxoisoindol-2-yl)methyl 2-[(5-propan-2-yl-[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-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is CC(C)n1c2ccccc2c2nnc(SCC(=O)OCN3C(=O)c4ccccc4C3=O)nc21.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The InChIKey is XNDHKJMEIBOSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-13(2)28-17-10-6-5-9-16(17)19-20(28)24-23(26-25-19)33-11-18(29)32-12-27-21(30)14-7-3-4-8-15(14)22(27)31/h3-10,13H,11-12H2,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
(1,3-dioxoisoindol-2-yl)methyl 2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate has a molecular weight of 461.50 g/mol, XLogP of 3.45, 6 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-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 2893606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).