3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

C21H14ClN3O2S — CID 4736238

About 3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (PubChem CID 4736238) has the molecular formula C21H14ClN3O2S and a molecular weight of 407.88 g/mol. Its IUPAC name is 3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
• PubChem CID: 4736238
• Molecular Formula: C21H14ClN3O2S
• Molecular Weight: 407.88 g/mol
• Exact Mass: 407.05
• IUPAC Name: 3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
• SMILES: Cc1sc2nc(C(C#N)=Cc3ccc(-c4cccc(Cl)c4)o3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C21H14ClN3O2S/c1-11-12(2)28-21-18(11)20(26)24-19(25-21)14(10-23)9-16-6-7-17(27-16)13-4-3-5-15(22)8-13/h3-9H,1-2H3,(H,24,25,26)
• InChIKey: GGELEUIEIAXAHW-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 82.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.88
LogP ≤ 5	5.58
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-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?

The IUPAC name of 3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (CID 4736238) is 3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile.

What is the SMILES notation for 3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?

The canonical SMILES for 3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is Cc1sc2nc(C(C#N)=Cc3ccc(-c4cccc(Cl)c4)o3)[nH]c(=O)c2c1C.

What is the InChIKey of 3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?

The InChIKey is GGELEUIEIAXAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O2S/c1-11-12(2)28-21-18(11)20(26)24-19(25-21)14(10-23)9-16-6-7-17(27-16)13-4-3-5-15(22)8-13/h3-9H,1-2H3,(H,24,25,26).

What are the key properties of 3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?

3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile has a molecular weight of 407.88 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3-chlorophenyl)furan-2-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4736238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).