4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one

C14H12N2OS — CID 87056665

IUPAC4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one
SMILESCc1n[nH]c(=O)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C14H12N2OS/c1-9-11(8-14(17)16-15-9)7-12-6-10-4-2-3-5-13(10)18-12/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyQRBXRVOSQFPGBZ-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.88
Rot. Bonds2

About 4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one

4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one (PubChem CID 87056665) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one
PubChem CID87056665
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one
SMILESCc1n[nH]c(=O)cc1Cc1cc2ccccc2s1
InChIInChI=1S/C14H12N2OS/c1-9-11(8-14(17)16-15-9)7-12-6-10-4-2-3-5-13(10)18-12/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyQRBXRVOSQFPGBZ-UHFFFAOYSA-N
XLogP2.88
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one?
The IUPAC name of 4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one (CID 87056665) is 4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one?
The canonical SMILES for 4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one is Cc1n[nH]c(=O)cc1Cc1cc2ccccc2s1.
What is the InChIKey of 4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one?
The InChIKey is QRBXRVOSQFPGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-9-11(8-14(17)16-15-9)7-12-6-10-4-2-3-5-13(10)18-12/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of 4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one?
4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one has a molecular weight of 256.33 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 87056665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).