(E)-3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

C26H18ClN5OS — CID 6250749

About (E)-3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

(E)-3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (PubChem CID 6250749) has the molecular formula C26H18ClN5OS and a molecular weight of 483.98 g/mol. Its IUPAC name is (E)-3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
• PubChem CID: 6250749
• Molecular Formula: C26H18ClN5OS
• Molecular Weight: 483.98 g/mol
• Exact Mass: 483.09
• IUPAC Name: (E)-3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
• SMILES: Cc1sc2nc(/C(C#N)=C/c3cn(-c4ccccc4)nc3-c3cccc(Cl)c3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C26H18ClN5OS/c1-15-16(2)34-26-22(15)25(33)29-24(30-26)18(13-28)11-19-14-32(21-9-4-3-5-10-21)31-23(19)17-7-6-8-20(27)12-17/h3-12,14H,1-2H3,(H,29,30,33)/b18-11+
• InChIKey: KURCWGAKLOBLMN-WOJGMQOQSA-N
• XLogP: 6.17
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.98
LogP ≤ 5	6.17
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-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (CID 6250749) is (E)-3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is Cc1sc2nc(/C(C#N)=C/c3cn(-c4ccccc4)nc3-c3cccc(Cl)c3)[nH]c(=O)c2c1C.

What is the InChIKey of (E)-3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?

The InChIKey is KURCWGAKLOBLMN-WOJGMQOQSA-N. The full InChI is InChI=1S/C26H18ClN5OS/c1-15-16(2)34-26-22(15)25(33)29-24(30-26)18(13-28)11-19-14-32(21-9-4-3-5-10-21)31-23(19)17-7-6-8-20(27)12-17/h3-12,14H,1-2H3,(H,29,30,33)/b18-11+.

What are the key properties of (E)-3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?

(E)-3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile has a molecular weight of 483.98 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6250749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).