2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide

C13H16N4OS3 — CID 664994

IUPAC2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide
SMILESCSc1nc(SCC(N)=O)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C13H16N4OS3/c1-17-4-3-7-8(5-17)21-12-10(7)11(20-6-9(14)18)15-13(16-12)19-2/h3-6H2,1-2H3,(H2,14,18)
InChIKeyLEHILYXPEHRELT-UHFFFAOYSA-N
MW340.50 g/mol
LogP1.98
Rot. Bonds4

About 2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide

2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide (PubChem CID 664994) has the molecular formula C13H16N4OS3 and a molecular weight of 340.50 g/mol. Its IUPAC name is 2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide
PubChem CID664994
Molecular FormulaC13H16N4OS3
Molecular Weight340.50 g/mol
Exact Mass340.05
IUPAC Name2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide
SMILESCSc1nc(SCC(N)=O)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C13H16N4OS3/c1-17-4-3-7-8(5-17)21-12-10(7)11(20-6-9(14)18)15-13(16-12)19-2/h3-6H2,1-2H3,(H2,14,18)
InChIKeyLEHILYXPEHRELT-UHFFFAOYSA-N
XLogP1.98
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide (CID 664994) is 2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide is CSc1nc(SCC(N)=O)c2c3c(sc2n1)CN(C)CC3.
What is the InChIKey of 2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?
The InChIKey is LEHILYXPEHRELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS3/c1-17-4-3-7-8(5-17)21-12-10(7)11(20-6-9(14)18)15-13(16-12)19-2/h3-6H2,1-2H3,(H2,14,18).
What are the key properties of 2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?
2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide has a molecular weight of 340.50 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 664994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).