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

C18H18N4OS2 — CID 1130553

IUPAC2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
SMILESCN1CCc2c(sc3nc(SCC(=O)c4ccccc4)nc(N)c23)C1
InChIInChI=1S/C18H18N4OS2/c1-22-8-7-12-14(9-22)25-17-15(12)16(19)20-18(21-17)24-10-13(23)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,19,20,21)
InChIKeyRVSYINIQWGFZHN-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.24
Rot. Bonds4

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

2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone (PubChem CID 1130553) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
PubChem CID1130553
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC Name2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
SMILESCN1CCc2c(sc3nc(SCC(=O)c4ccccc4)nc(N)c23)C1
InChIInChI=1S/C18H18N4OS2/c1-22-8-7-12-14(9-22)25-17-15(12)16(19)20-18(21-17)24-10-13(23)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,19,20,21)
InChIKeyRVSYINIQWGFZHN-UHFFFAOYSA-N
XLogP3.24
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone (CID 1130553) is 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone is CN1CCc2c(sc3nc(SCC(=O)c4ccccc4)nc(N)c23)C1.
What is the InChIKey of 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone?
The InChIKey is RVSYINIQWGFZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS2/c1-22-8-7-12-14(9-22)25-17-15(12)16(19)20-18(21-17)24-10-13(23)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,19,20,21).
What are the key properties of 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone?
2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone has a molecular weight of 370.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1130553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).