5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide

C28H48N6O2S — CID 10459731

IUPAC5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N1CCc2nc3nc(SC)[nH]n3c(=O)c2C1
InChIInChI=1S/C28H48N6O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-28(36)33-21-19-24-23(22-33)25(35)34-26(30-24)31-27(32-34)37-2/h3-22H2,1-2H3,(H,29,36)(H,30,31,32)
InChIKeyXOZWVGZUBKDAHM-UHFFFAOYSA-N
MW532.80 g/mol
LogP6.47
Rot. Bonds18

About 5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide

5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide (PubChem CID 10459731) has the molecular formula C28H48N6O2S and a molecular weight of 532.80 g/mol. Its IUPAC name is 5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide.

Molecular Properties

Compound Name5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
PubChem CID10459731
Molecular FormulaC28H48N6O2S
Molecular Weight532.80 g/mol
Exact Mass532.36
IUPAC Name5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N1CCc2nc3nc(SC)[nH]n3c(=O)c2C1
InChIInChI=1S/C28H48N6O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-28(36)33-21-19-24-23(22-33)25(35)34-26(30-24)31-27(32-34)37-2/h3-22H2,1-2H3,(H,29,36)(H,30,31,32)
InChIKeyXOZWVGZUBKDAHM-UHFFFAOYSA-N
XLogP6.47
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.80
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide?
The IUPAC name of 5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide (CID 10459731) is 5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide.
What is the SMILES notation for 5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide?
The canonical SMILES for 5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)N1CCc2nc3nc(SC)[nH]n3c(=O)c2C1.
What is the InChIKey of 5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide?
The InChIKey is XOZWVGZUBKDAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N6O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-28(36)33-21-19-24-23(22-33)25(35)34-26(30-24)31-27(32-34)37-2/h3-22H2,1-2H3,(H,29,36)(H,30,31,32).
What are the key properties of 5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide?
5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide has a molecular weight of 532.80 g/mol, XLogP of 6.47, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide is sourced from PubChem (CID 10459731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).