methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate

C16H16N6O4S — CID 10524315

About methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate

methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate (PubChem CID 10524315) has the molecular formula C16H16N6O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate
• PubChem CID: 10524315
• Molecular Formula: C16H16N6O4S
• Molecular Weight: 388.41 g/mol
• Exact Mass: 388.10
• IUPAC Name: methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate
• SMILES: COC(=O)c1ccc(C(Cc2cnc3nc(N)nc(N)c3n2)C(=O)OC)s1
• InChI: InChI=1S/C16H16N6O4S/c1-25-14(23)8(9-3-4-10(27-9)15(24)26-2)5-7-6-19-13-11(20-7)12(17)21-16(18)22-13/h3-4,6,8H,5H2,1-2H3,(H4,17,18,19,21,22)
• InChIKey: RMQAZEZPNZIUGA-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 156.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.41
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate (CID 10524315) is methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate is COC(=O)c1ccc(C(Cc2cnc3nc(N)nc(N)c3n2)C(=O)OC)s1.

What is the InChIKey of methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate?

The InChIKey is RMQAZEZPNZIUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4S/c1-25-14(23)8(9-3-4-10(27-9)15(24)26-2)5-7-6-19-13-11(20-7)12(17)21-16(18)22-13/h3-4,6,8H,5H2,1-2H3,(H4,17,18,19,21,22).

What are the key properties of methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate?

methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate has a molecular weight of 388.41 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 10524315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).