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

C21H21N3OS2 — CID 9407630

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

4-[[3-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile (PubChem CID 9407630) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-[[3-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile.

Molecular Properties

• Compound Name: 4-[[3-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
• PubChem CID: 9407630
• Molecular Formula: C21H21N3OS2
• Molecular Weight: 395.55 g/mol
• Exact Mass: 395.11
• IUPAC Name: 4-[[3-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
• SMILES: Cc1cccc(-n2c(SCCCC#N)nc3sc4c(c3c2=O)CCCC4)c1
• InChI: InChI=1S/C21H21N3OS2/c1-14-7-6-8-15(13-14)24-20(25)18-16-9-2-3-10-17(16)27-19(18)23-21(24)26-12-5-4-11-22/h6-8,13H,2-5,9-10,12H2,1H3
• InChIKey: YYRPRLJSYRQOQY-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 58.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[3-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile (CID 9407630) is 4-[[3-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile.

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

The canonical SMILES for 4-[[3-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile is Cc1cccc(-n2c(SCCCC#N)nc3sc4c(c3c2=O)CCCC4)c1.

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

The InChIKey is YYRPRLJSYRQOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS2/c1-14-7-6-8-15(13-14)24-20(25)18-16-9-2-3-10-17(16)27-19(18)23-21(24)26-12-5-4-11-22/h6-8,13H,2-5,9-10,12H2,1H3.

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

4-[[3-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile has a molecular weight of 395.55 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 9407630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).