2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium

C15H18N5S+ — CID 7435463

IUPAC2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium
SMILES[NH3+]CCNc1c2c(nc3cc(-c4cccs4)nn13)CCC2
InChIInChI=1S/C15H17N5S/c16-6-7-17-15-10-3-1-4-11(10)18-14-9-12(19-20(14)15)13-5-2-8-21-13/h2,5,8-9,17H,1,3-4,6-7,16H2/p+1
InChIKeyGSPAQHFORZTIBT-UHFFFAOYSA-O
MW300.41 g/mol
LogP1.60
Rot. Bonds4

About 2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium

2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium (PubChem CID 7435463) has the molecular formula C15H18N5S+ and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium.

Molecular Properties

Compound Name2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium
PubChem CID7435463
Molecular FormulaC15H18N5S+
Molecular Weight300.41 g/mol
Exact Mass300.13
IUPAC Name2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium
SMILES[NH3+]CCNc1c2c(nc3cc(-c4cccs4)nn13)CCC2
InChIInChI=1S/C15H17N5S/c16-6-7-17-15-10-3-1-4-11(10)18-14-9-12(19-20(14)15)13-5-2-8-21-13/h2,5,8-9,17H,1,3-4,6-7,16H2/p+1
InChIKeyGSPAQHFORZTIBT-UHFFFAOYSA-O
XLogP1.60
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]ethanol
CID 3230171
(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)hydrazine
CID 82270494
3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol
CID 3596340
3-[(2-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]propan-1-ol
CID 16668170
2-(4-fluorophenyl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 3230100
11-methyl-N-(pyridin-3-ylmethyl)-10-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 16668160
(5,6-dimethyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)hydrazine
CID 82270412
diethyl-[3-[(6-ethyl-5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propyl]azanium
CID 7441022
2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 3230162
3-[(5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propan-1-ol
CID 3229955
[2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium
CID 7440614
7-chloro-5-cyclopentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine
CID 114514726

Frequently Asked Questions

What is the IUPAC name of 2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium?
The IUPAC name of 2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium (CID 7435463) is 2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium.
What is the SMILES notation for 2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium?
The canonical SMILES for 2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium is [NH3+]CCNc1c2c(nc3cc(-c4cccs4)nn13)CCC2.
What is the InChIKey of 2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium?
The InChIKey is GSPAQHFORZTIBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N5S/c16-6-7-17-15-10-3-1-4-11(10)18-14-9-12(19-20(14)15)13-5-2-8-21-13/h2,5,8-9,17H,1,3-4,6-7,16H2/p+1.
What are the key properties of 2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium?
2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium has a molecular weight of 300.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium is sourced from PubChem (CID 7435463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).