ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C18H23N3O4S — CID 78765364

About ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 78765364) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 78765364
• Molecular Formula: C18H23N3O4S
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.14
• IUPAC Name: ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: C=C(C)CN(CC)C(=O)Cn1cnc2sc(C(=O)OCC)c(C)c2c1=O
• InChI: InChI=1S/C18H23N3O4S/c1-6-20(8-11(3)4)13(22)9-21-10-19-16-14(17(21)23)12(5)15(26-16)18(24)25-7-2/h10H,3,6-9H2,1-2,4-5H3
• InChIKey: CCWPYKPORBKZRK-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 81.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.47
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 78765364) is ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is C=C(C)CN(CC)C(=O)Cn1cnc2sc(C(=O)OCC)c(C)c2c1=O.

What is the InChIKey of ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is CCWPYKPORBKZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-6-20(8-11(3)4)13(22)9-21-10-19-16-14(17(21)23)12(5)15(26-16)18(24)25-7-2/h10H,3,6-9H2,1-2,4-5H3.

What are the key properties of ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 78765364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).