(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile

C23H25N3O3S — CID 7912652

About (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile

(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile (PubChem CID 7912652) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile
• PubChem CID: 7912652
• Molecular Formula: C23H25N3O3S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.16
• IUPAC Name: (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile
• SMILES: COc1cc(/C=C(\C#N)c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1OCCC(C)C
• InChI: InChI=1S/C23H25N3O3S/c1-13(2)8-9-29-18-7-6-16(11-19(18)28-5)10-17(12-24)21-25-22(27)20-14(3)15(4)30-23(20)26-21/h6-7,10-11,13H,8-9H2,1-5H3,(H,25,26,27)/b17-10+
• InChIKey: RFEXBQDNPBUODQ-LICLKQGHSA-N
• XLogP: 5.10
• TPSA: 88.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	5.10
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)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile (CID 7912652) is (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1OCCC(C)C.

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

The InChIKey is RFEXBQDNPBUODQ-LICLKQGHSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-13(2)8-9-29-18-7-6-16(11-19(18)28-5)10-17(12-24)21-25-22(27)20-14(3)15(4)30-23(20)26-21/h6-7,10-11,13H,8-9H2,1-5H3,(H,25,26,27)/b17-10+.

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

(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile has a molecular weight of 423.54 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 7912652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).