2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-quinolin-3-ylacetamide

C22H15N5O3S — CID 6415619

IUPAC2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-quinolin-3-ylacetamide
SMILESO=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1cnc2ccccc2c1
InChIInChI=1S/C22H15N5O3S/c28-19(24-15-11-14-5-1-2-6-16(14)23-12-15)13-31-22-25-20(17-7-3-9-29-17)21(26-27-22)18-8-4-10-30-18/h1-12H,13H2,(H,24,28)
InChIKeyLGWMXQNJOFZMHT-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.67
Rot. Bonds6

About 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-quinolin-3-ylacetamide

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-quinolin-3-ylacetamide (PubChem CID 6415619) has the molecular formula C22H15N5O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-quinolin-3-ylacetamide.

Molecular Properties

Compound Name2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-quinolin-3-ylacetamide
PubChem CID6415619
Molecular FormulaC22H15N5O3S
Molecular Weight429.46 g/mol
Exact Mass429.09
IUPAC Name2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-quinolin-3-ylacetamide
SMILESO=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1cnc2ccccc2c1
InChIInChI=1S/C22H15N5O3S/c28-19(24-15-11-14-5-1-2-6-16(14)23-12-15)13-31-22-25-20(17-7-3-9-29-17)21(26-27-22)18-8-4-10-30-18/h1-12H,13H2,(H,24,28)
InChIKeyLGWMXQNJOFZMHT-UHFFFAOYSA-N
XLogP4.67
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_6_furan(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-quinolin-3-ylacetamide?
The IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-quinolin-3-ylacetamide (CID 6415619) is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-quinolin-3-ylacetamide.
What is the SMILES notation for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-quinolin-3-ylacetamide?
The canonical SMILES for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-quinolin-3-ylacetamide is O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1cnc2ccccc2c1.
What is the InChIKey of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-quinolin-3-ylacetamide?
The InChIKey is LGWMXQNJOFZMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O3S/c28-19(24-15-11-14-5-1-2-6-16(14)23-12-15)13-31-22-25-20(17-7-3-9-29-17)21(26-27-22)18-8-4-10-30-18/h1-12H,13H2,(H,24,28).
What are the key properties of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-quinolin-3-ylacetamide?
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-quinolin-3-ylacetamide has a molecular weight of 429.46 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-quinolin-3-ylacetamide is sourced from PubChem (CID 6415619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).