2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-phenylacetamide

C24H22N4O4S2 — CID 50799880

IUPAC2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-phenylacetamide
SMILESCC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccccc4)n(Cc4ccco4)c(=O)c23)C1
InChIInChI=1S/C24H22N4O4S2/c1-15(29)27-10-9-18-19(13-27)34-22-21(18)23(31)28(12-17-8-5-11-32-17)24(26-22)33-14-20(30)25-16-6-3-2-4-7-16/h2-8,11H,9-10,12-14H2,1H3,(H,25,30)
InChIKeyQEPBJDXYLLYTKW-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.73
Rot. Bonds6

About 2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-phenylacetamide

2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-phenylacetamide (PubChem CID 50799880) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-phenylacetamide
PubChem CID50799880
Molecular FormulaC24H22N4O4S2
Molecular Weight494.60 g/mol
Exact Mass494.11
IUPAC Name2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-phenylacetamide
SMILESCC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccccc4)n(Cc4ccco4)c(=O)c23)C1
InChIInChI=1S/C24H22N4O4S2/c1-15(29)27-10-9-18-19(13-27)34-22-21(18)23(31)28(12-17-8-5-11-32-17)24(26-22)33-14-20(30)25-16-6-3-2-4-7-16/h2-8,11H,9-10,12-14H2,1H3,(H,25,30)
InChIKeyQEPBJDXYLLYTKW-UHFFFAOYSA-N
XLogP3.73
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-phenylacetamide (CID 50799880) is 2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-phenylacetamide is CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccccc4)n(Cc4ccco4)c(=O)c23)C1.
What is the InChIKey of 2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is QEPBJDXYLLYTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-15(29)27-10-9-18-19(13-27)34-22-21(18)23(31)28(12-17-8-5-11-32-17)24(26-22)33-14-20(30)25-16-6-3-2-4-7-16/h2-8,11H,9-10,12-14H2,1H3,(H,25,30).
What are the key properties of 2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-phenylacetamide?
2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 494.60 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 50799880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).