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

C14H19N5OS2 — CID 2817154

IUPAC2-[[3-(ethylamino)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]acetamide
SMILESCCNc1nc(SCC(N)=O)nc2sc3c(c12)CCN(C)C3
InChIInChI=1S/C14H19N5OS2/c1-3-16-12-11-8-4-5-19(2)6-9(8)22-13(11)18-14(17-12)21-7-10(15)20/h3-7H2,1-2H3,(H2,15,20)(H,16,17,18)
InChIKeyVTRFYCAOKBNLIC-UHFFFAOYSA-N
MW337.47 g/mol
LogP1.69
Rot. Bonds5

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

2-[[3-(ethylamino)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]acetamide (PubChem CID 2817154) has the molecular formula C14H19N5OS2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[[3-(ethylamino)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[3-(ethylamino)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]acetamide
PubChem CID2817154
Molecular FormulaC14H19N5OS2
Molecular Weight337.47 g/mol
Exact Mass337.10
IUPAC Name2-[[3-(ethylamino)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]acetamide
SMILESCCNc1nc(SCC(N)=O)nc2sc3c(c12)CCN(C)C3
InChIInChI=1S/C14H19N5OS2/c1-3-16-12-11-8-4-5-19(2)6-9(8)22-13(11)18-14(17-12)21-7-10(15)20/h3-7H2,1-2H3,(H2,15,20)(H,16,17,18)
InChIKeyVTRFYCAOKBNLIC-UHFFFAOYSA-N
XLogP1.69
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(ethylamino)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[3-(ethylamino)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]acetamide (CID 2817154) is 2-[[3-(ethylamino)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[3-(ethylamino)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[3-(ethylamino)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]acetamide is CCNc1nc(SCC(N)=O)nc2sc3c(c12)CCN(C)C3.
What is the InChIKey of 2-[[3-(ethylamino)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]acetamide?
The InChIKey is VTRFYCAOKBNLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS2/c1-3-16-12-11-8-4-5-19(2)6-9(8)22-13(11)18-14(17-12)21-7-10(15)20/h3-7H2,1-2H3,(H2,15,20)(H,16,17,18).
What are the key properties of 2-[[3-(ethylamino)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]acetamide?
2-[[3-(ethylamino)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]acetamide has a molecular weight of 337.47 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(ethylamino)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 2817154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).