4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one

C15H15N3OS — CID 137004242

IUPAC4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one
SMILESO=c1[nH]c2cc(-c3cccs3)nn2c2c1CCCCC2
InChIInChI=1S/C15H15N3OS/c19-15-10-5-2-1-3-6-12(10)18-14(16-15)9-11(17-18)13-7-4-8-20-13/h4,7-9H,1-3,5-6H2,(H,16,19)
InChIKeyKAIHNFQNLUGBGF-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.02
Rot. Bonds1

About 4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one

4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one (PubChem CID 137004242) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one
PubChem CID137004242
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one
SMILESO=c1[nH]c2cc(-c3cccs3)nn2c2c1CCCCC2
InChIInChI=1S/C15H15N3OS/c19-15-10-5-2-1-3-6-12(10)18-14(16-15)9-11(17-18)13-7-4-8-20-13/h4,7-9H,1-3,5-6H2,(H,16,19)
InChIKeyKAIHNFQNLUGBGF-UHFFFAOYSA-N
XLogP3.02
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-thiophen-2-yl-4H-pyrazolo[1,5-a]quinazolin-5-one
CID 135939587
7-piperidin-4-yl-2-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137026105
4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605997
N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]naphthalene-2-carboxamide
CID 136606045
4-chloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]butanamide
CID 136605991
N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-4-phenylbenzamide
CID 136606047
1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
CID 136773914
N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-propylpentanamide
CID 136605977
3,5-dimethoxy-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136606010
2-thiophen-2-yl-7,8,9,10-tetrahydro-6H-imidazo[1,2-c]quinazolin-5-one
CID 19367576
2-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 112708336
2,4-dichloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136606027

Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one?
The IUPAC name of 4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one (CID 137004242) is 4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one.
What is the SMILES notation for 4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one?
The canonical SMILES for 4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one is O=c1[nH]c2cc(-c3cccs3)nn2c2c1CCCCC2.
What is the InChIKey of 4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one?
The InChIKey is KAIHNFQNLUGBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c19-15-10-5-2-1-3-6-12(10)18-14(16-15)9-11(17-18)13-7-4-8-20-13/h4,7-9H,1-3,5-6H2,(H,16,19).
What are the key properties of 4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one?
4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one has a molecular weight of 285.37 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one is sourced from PubChem (CID 137004242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).