N-(2,4-dimethylphenyl)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C23H28N4O2S — CID 112769311

About N-(2,4-dimethylphenyl)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

N-(2,4-dimethylphenyl)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 112769311) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 112769311
• Molecular Formula: C23H28N4O2S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.19
• IUPAC Name: N-(2,4-dimethylphenyl)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: C=C(C)CN(CC)Cc1nc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c(=O)[nH]1
• InChI: InChI=1S/C23H28N4O2S/c1-7-27(11-13(2)3)12-18-25-21(28)19-16(6)20(30-23(19)26-18)22(29)24-17-9-8-14(4)10-15(17)5/h8-10H,2,7,11-12H2,1,3-6H3,(H,24,29)(H,25,26,28)
• InChIKey: UQKIAQYCHATDJR-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-(2,4-dimethylphenyl)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 112769311) is N-(2,4-dimethylphenyl)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-(2,4-dimethylphenyl)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is C=C(C)CN(CC)Cc1nc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c(=O)[nH]1.

What is the InChIKey of N-(2,4-dimethylphenyl)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is UQKIAQYCHATDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-7-27(11-13(2)3)12-18-25-21(28)19-16(6)20(30-23(19)26-18)22(29)24-17-9-8-14(4)10-15(17)5/h8-10H,2,7,11-12H2,1,3-6H3,(H,24,29)(H,25,26,28).

What are the key properties of N-(2,4-dimethylphenyl)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

N-(2,4-dimethylphenyl)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 112769311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).