1-benzyl-2,4,5,6-tetrahydrothiepino[4,5-c]pyridazin-3-one

C15H16N2OS — CID 70046318

IUPAC1-benzyl-2,4,5,6-tetrahydrothiepino[4,5-c]pyridazin-3-one
SMILESO=C1CC2=C(C=CSCC2)N(Cc2ccccc2)N1
InChIInChI=1S/C15H16N2OS/c18-15-10-13-6-8-19-9-7-14(13)17(16-15)11-12-4-2-1-3-5-12/h1-5,7,9H,6,8,10-11H2,(H,16,18)
InChIKeyXPNCXLMUNRSCRX-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.83
Rot. Bonds2

About 1-benzyl-2,4,5,6-tetrahydrothiepino[4,5-c]pyridazin-3-one

1-benzyl-2,4,5,6-tetrahydrothiepino[4,5-c]pyridazin-3-one (PubChem CID 70046318) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-benzyl-2,4,5,6-tetrahydrothiepino[4,5-c]pyridazin-3-one.

Molecular Properties

Compound Name1-benzyl-2,4,5,6-tetrahydrothiepino[4,5-c]pyridazin-3-one
PubChem CID70046318
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name1-benzyl-2,4,5,6-tetrahydrothiepino[4,5-c]pyridazin-3-one
SMILESO=C1CC2=C(C=CSCC2)N(Cc2ccccc2)N1
InChIInChI=1S/C15H16N2OS/c18-15-10-13-6-8-19-9-7-14(13)17(16-15)11-12-4-2-1-3-5-12/h1-5,7,9H,6,8,10-11H2,(H,16,18)
InChIKeyXPNCXLMUNRSCRX-UHFFFAOYSA-N
XLogP2.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,4,5,6-tetrahydrothiepino[4,5-c]pyridazin-3-one?
The IUPAC name of 1-benzyl-2,4,5,6-tetrahydrothiepino[4,5-c]pyridazin-3-one (CID 70046318) is 1-benzyl-2,4,5,6-tetrahydrothiepino[4,5-c]pyridazin-3-one.
What is the SMILES notation for 1-benzyl-2,4,5,6-tetrahydrothiepino[4,5-c]pyridazin-3-one?
The canonical SMILES for 1-benzyl-2,4,5,6-tetrahydrothiepino[4,5-c]pyridazin-3-one is O=C1CC2=C(C=CSCC2)N(Cc2ccccc2)N1.
What is the InChIKey of 1-benzyl-2,4,5,6-tetrahydrothiepino[4,5-c]pyridazin-3-one?
The InChIKey is XPNCXLMUNRSCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c18-15-10-13-6-8-19-9-7-14(13)17(16-15)11-12-4-2-1-3-5-12/h1-5,7,9H,6,8,10-11H2,(H,16,18).
What are the key properties of 1-benzyl-2,4,5,6-tetrahydrothiepino[4,5-c]pyridazin-3-one?
1-benzyl-2,4,5,6-tetrahydrothiepino[4,5-c]pyridazin-3-one has a molecular weight of 272.37 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,4,5,6-tetrahydrothiepino[4,5-c]pyridazin-3-one is sourced from PubChem (CID 70046318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).