(E)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enenitrile

C23H23N3OS — CID 6020261

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

(E)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enenitrile (PubChem CID 6020261) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is (E)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
• PubChem CID: 6020261
• Molecular Formula: C23H23N3OS
• Molecular Weight: 389.52 g/mol
• Exact Mass: 389.16
• IUPAC Name: (E)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
• SMILES: Cc1cc(C)c(/C=C(\C#N)c2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)c(C)c1
• InChI: InChI=1S/C23H23N3OS/c1-12-5-6-17-19(9-12)28-23-20(17)22(27)25-21(26-23)16(11-24)10-18-14(3)7-13(2)8-15(18)4/h7-8,10,12H,5-6,9H2,1-4H3,(H,25,26,27)/b16-10+
• InChIKey: QQASIUWDMKRPIG-MHWRWJLKSA-N
• XLogP: 5.10
• TPSA: 69.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.52
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enenitrile (CID 6020261) is (E)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enenitrile is Cc1cc(C)c(/C=C(\C#N)c2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)c(C)c1.

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

The InChIKey is QQASIUWDMKRPIG-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-12-5-6-17-19(9-12)28-23-20(17)22(27)25-21(26-23)16(11-24)10-18-14(3)7-13(2)8-15(18)4/h7-8,10,12H,5-6,9H2,1-4H3,(H,25,26,27)/b16-10+.

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

(E)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enenitrile has a molecular weight of 389.52 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 6020261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).