methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C14H16N4O4S — CID 2657100

About methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2657100) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 2657100
• Molecular Formula: C14H16N4O4S
• Molecular Weight: 336.37 g/mol
• Exact Mass: 336.09
• IUPAC Name: methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1sc2nc(CN3CCNC(=O)C3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C14H16N4O4S/c1-7-10-12(20)16-8(5-18-4-3-15-9(19)6-18)17-13(10)23-11(7)14(21)22-2/h3-6H2,1-2H3,(H,15,19)(H,16,17,20)
• InChIKey: ZTEWGRPNVJJOBJ-UHFFFAOYSA-N
• XLogP: 0.01
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.37
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2657100) is methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(CN3CCNC(=O)C3)[nH]c(=O)c2c1C.

What is the InChIKey of methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is ZTEWGRPNVJJOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-7-10-12(20)16-8(5-18-4-3-15-9(19)6-18)17-13(10)23-11(7)14(21)22-2/h3-6H2,1-2H3,(H,15,19)(H,16,17,20).

What are the key properties of methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 336.37 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-methyl-4-oxo-2-[(3-oxopiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2657100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).