6-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile

C23H19N5OS2 — CID 133416068

About 6-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile

6-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile (PubChem CID 133416068) has the molecular formula C23H19N5OS2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 6-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile
• PubChem CID: 133416068
• Molecular Formula: C23H19N5OS2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.10
• IUPAC Name: 6-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile
• SMILES: N#Cc1ccc(Sc2nc3sc4c(c3c(=O)n2CCc2ccccc2)CCCC4)nn1
• InChI: InChI=1S/C23H19N5OS2/c24-14-16-10-11-19(27-26-16)31-23-25-21-20(17-8-4-5-9-18(17)30-21)22(29)28(23)13-12-15-6-2-1-3-7-15/h1-3,6-7,10-11H,4-5,8-9,12-13H2
• InChIKey: VBLDDWBUECKXBY-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 84.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile?

The IUPAC name of 6-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile (CID 133416068) is 6-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile.

What is the SMILES notation for 6-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile?

The canonical SMILES for 6-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile is N#Cc1ccc(Sc2nc3sc4c(c3c(=O)n2CCc2ccccc2)CCCC4)nn1.

What is the InChIKey of 6-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile?

The InChIKey is VBLDDWBUECKXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS2/c24-14-16-10-11-19(27-26-16)31-23-25-21-20(17-8-4-5-9-18(17)30-21)22(29)28(23)13-12-15-6-2-1-3-7-15/h1-3,6-7,10-11H,4-5,8-9,12-13H2.

What are the key properties of 6-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile?

6-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile has a molecular weight of 445.57 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyridazine-3-carbonitrile is sourced from PubChem (CID 133416068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).