2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

C23H19N5O2S — CID 2893992

IUPAC2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)NCc1ccco1
InChIInChI=1S/C23H19N5O2S/c29-20(24-13-17-9-6-12-30-17)15-31-23-25-22-21(26-27-23)18-10-4-5-11-19(18)28(22)14-16-7-2-1-3-8-16/h1-12H,13-15H2,(H,24,29)
InChIKeyAGVVBKZXYJBZPT-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.03
Rot. Bonds7

About 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 2893992) has the molecular formula C23H19N5O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID2893992
Molecular FormulaC23H19N5O2S
Molecular Weight429.51 g/mol
Exact Mass429.13
IUPAC Name2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)NCc1ccco1
InChIInChI=1S/C23H19N5O2S/c29-20(24-13-17-9-6-12-30-17)15-31-23-25-22-21(26-27-23)18-10-4-5-11-19(18)28(22)14-16-7-2-1-3-8-16/h1-12H,13-15H2,(H,24,29)
InChIKeyAGVVBKZXYJBZPT-UHFFFAOYSA-N
XLogP4.03
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 2893992) is 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is O=C(CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)NCc1ccco1.
What is the InChIKey of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is AGVVBKZXYJBZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S/c29-20(24-13-17-9-6-12-30-17)15-31-23-25-22-21(26-27-23)18-10-4-5-11-19(18)28(22)14-16-7-2-1-3-8-16/h1-12H,13-15H2,(H,24,29).
What are the key properties of 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 429.51 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 2893992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).