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

C22H24N4O2S — CID 6223765

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

(E)-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (PubChem CID 6223765) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is (E)-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
• PubChem CID: 6223765
• Molecular Formula: C22H24N4O2S
• Molecular Weight: 408.53 g/mol
• Exact Mass: 408.16
• IUPAC Name: (E)-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
• SMILES: COCCn1c(C)cc(/C=C(\C#N)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1C
• InChI: InChI=1S/C22H24N4O2S/c1-13-10-15(14(2)26(13)8-9-28-3)11-16(12-23)20-24-21(27)19-17-6-4-5-7-18(17)29-22(19)25-20/h10-11H,4-9H2,1-3H3,(H,24,25,27)/b16-11+
• InChIKey: XWBALOJOCWPIAZ-LFIBNONCSA-N
• XLogP: 3.99
• TPSA: 83.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.53
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (CID 6223765) is (E)-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (E)-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is COCCn1c(C)cc(/C=C(\C#N)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1C.

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

The InChIKey is XWBALOJOCWPIAZ-LFIBNONCSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-13-10-15(14(2)26(13)8-9-28-3)11-16(12-23)20-24-21(27)19-17-6-4-5-7-18(17)29-22(19)25-20/h10-11H,4-9H2,1-3H3,(H,24,25,27)/b16-11+.

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

(E)-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile has a molecular weight of 408.53 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6223765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).