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

C23H16ClN3O2S — CID 4736269

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

3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (PubChem CID 4736269) has the molecular formula C23H16ClN3O2S and a molecular weight of 433.92 g/mol. Its IUPAC name is 3-[5-(2-chlorophenyl)furan-2-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: 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
• PubChem CID: 4736269
• Molecular Formula: C23H16ClN3O2S
• Molecular Weight: 433.92 g/mol
• Exact Mass: 433.07
• IUPAC Name: 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(-c2ccccc2Cl)o1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C23H16ClN3O2S/c24-17-7-3-1-5-15(17)18-10-9-14(29-18)11-13(12-25)21-26-22(28)20-16-6-2-4-8-19(16)30-23(20)27-21/h1,3,5,7,9-11H,2,4,6,8H2,(H,26,27,28)
• InChIKey: WCMBAZCFMRWVHA-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 82.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.92
LogP ≤ 5	5.84
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 3-[5-(2-chlorophenyl)furan-2-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 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (CID 4736269) is 3-[5-(2-chlorophenyl)furan-2-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 3-[5-(2-chlorophenyl)furan-2-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 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is N#CC(=Cc1ccc(-c2ccccc2Cl)o1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3.

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

The InChIKey is WCMBAZCFMRWVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O2S/c24-17-7-3-1-5-15(17)18-10-9-14(29-18)11-13(12-25)21-26-22(28)20-16-6-2-4-8-19(16)30-23(20)27-21/h1,3,5,7,9-11H,2,4,6,8H2,(H,26,27,28).

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

3-[5-(2-chlorophenyl)furan-2-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 433.92 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-chlorophenyl)furan-2-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 4736269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).