6-anilino-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one

C20H13N5OS — CID 71912900

IUPAC6-anilino-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESO=c1nc2c3ccccc3nc(Nc3ccccc3)n2nc1-c1cccs1
InChIInChI=1S/C20H13N5OS/c26-19-17(16-11-6-12-27-16)24-25-18(23-19)14-9-4-5-10-15(14)22-20(25)21-13-7-2-1-3-8-13/h1-12H,(H,21,22)
InChIKeyYRSOFTJINNIWSE-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.11
Rot. Bonds3

About 6-anilino-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one

6-anilino-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one (PubChem CID 71912900) has the molecular formula C20H13N5OS and a molecular weight of 371.43 g/mol. Its IUPAC name is 6-anilino-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one.

Molecular Properties

Compound Name6-anilino-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one
PubChem CID71912900
Molecular FormulaC20H13N5OS
Molecular Weight371.43 g/mol
Exact Mass371.08
IUPAC Name6-anilino-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESO=c1nc2c3ccccc3nc(Nc3ccccc3)n2nc1-c1cccs1
InChIInChI=1S/C20H13N5OS/c26-19-17(16-11-6-12-27-16)24-25-18(23-19)14-9-4-5-10-15(14)22-20(25)21-13-7-2-1-3-8-13/h1-12H,(H,21,22)
InChIKeyYRSOFTJINNIWSE-UHFFFAOYSA-N
XLogP4.11
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-anilino-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The IUPAC name of 6-anilino-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one (CID 71912900) is 6-anilino-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one.
What is the SMILES notation for 6-anilino-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The canonical SMILES for 6-anilino-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one is O=c1nc2c3ccccc3nc(Nc3ccccc3)n2nc1-c1cccs1.
What is the InChIKey of 6-anilino-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The InChIKey is YRSOFTJINNIWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5OS/c26-19-17(16-11-6-12-27-16)24-25-18(23-19)14-9-4-5-10-15(14)22-20(25)21-13-7-2-1-3-8-13/h1-12H,(H,21,22).
What are the key properties of 6-anilino-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one?
6-anilino-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one has a molecular weight of 371.43 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one is sourced from PubChem (CID 71912900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).