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

C18H17N5O2S — CID 2857199

IUPAC2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCn1c2ccccc2c2nnc(SCC(=O)NCc3ccco3)nc21
InChIInChI=1S/C18H17N5O2S/c1-2-23-14-8-4-3-7-13(14)16-17(23)20-18(22-21-16)26-11-15(24)19-10-12-6-5-9-25-12/h3-9H,2,10-11H2,1H3,(H,19,24)
InChIKeyJOMKYSCIYRKSMA-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.00
Rot. Bonds6

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

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 2857199) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID2857199
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCn1c2ccccc2c2nnc(SCC(=O)NCc3ccco3)nc21
InChIInChI=1S/C18H17N5O2S/c1-2-23-14-8-4-3-7-13(14)16-17(23)20-18(22-21-16)26-11-15(24)19-10-12-6-5-9-25-12/h3-9H,2,10-11H2,1H3,(H,19,24)
InChIKeyJOMKYSCIYRKSMA-UHFFFAOYSA-N
XLogP3.00
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 2857199) is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is CCn1c2ccccc2c2nnc(SCC(=O)NCc3ccco3)nc21.
What is the InChIKey of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is JOMKYSCIYRKSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-2-23-14-8-4-3-7-13(14)16-17(23)20-18(22-21-16)26-11-15(24)19-10-12-6-5-9-25-12/h3-9H,2,10-11H2,1H3,(H,19,24).
What are the key properties of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 367.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 2857199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).