4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile

C21H16N4OS — CID 42911397

About 4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile

4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile (PubChem CID 42911397) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile
• PubChem CID: 42911397
• Molecular Formula: C21H16N4OS
• Molecular Weight: 372.45 g/mol
• Exact Mass: 372.10
• IUPAC Name: 4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile
• SMILES: CC1CCc2c(sc3nc(/C(C#N)=C/c4ccc(C#N)cc4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C21H16N4OS/c1-12-2-7-16-17(8-12)27-21-18(16)20(26)24-19(25-21)15(11-23)9-13-3-5-14(10-22)6-4-13/h3-6,9,12H,2,7-8H2,1H3,(H,24,25,26)/b15-9+
• InChIKey: YFLZWBXVOVNYLC-OQLLNIDSSA-N
• XLogP: 4.05
• TPSA: 93.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.45
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile?

The IUPAC name of 4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile (CID 42911397) is 4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile.

What is the SMILES notation for 4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile?

The canonical SMILES for 4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile is CC1CCc2c(sc3nc(/C(C#N)=C/c4ccc(C#N)cc4)[nH]c(=O)c23)C1.

What is the InChIKey of 4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile?

The InChIKey is YFLZWBXVOVNYLC-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H16N4OS/c1-12-2-7-16-17(8-12)27-21-18(16)20(26)24-19(25-21)15(11-23)9-13-3-5-14(10-22)6-4-13/h3-6,9,12H,2,7-8H2,1H3,(H,24,25,26)/b15-9+.

What are the key properties of 4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile?

4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile has a molecular weight of 372.45 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile is sourced from PubChem (CID 42911397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).