diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate

C20H25N3O6S2 — CID 135486505

About diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 135486505) has the molecular formula C20H25N3O6S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 135486505
• Molecular Formula: C20H25N3O6S2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.12
• IUPAC Name: diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
• SMILES: CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)n1
• InChI: InChI=1S/C20H25N3O6S2/c1-5-8-12-9-13(24)23-20(21-12)30-10-14(25)22-17-15(18(26)28-6-2)11(4)16(31-17)19(27)29-7-3/h9H,5-8,10H2,1-4H3,(H,22,25)(H,21,23,24)
• InChIKey: SEENRWZXXBDPBS-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 127.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 135486505) is diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)n1.

What is the InChIKey of diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is SEENRWZXXBDPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S2/c1-5-8-12-9-13(24)23-20(21-12)30-10-14(25)22-17-15(18(26)28-6-2)11(4)16(31-17)19(27)29-7-3/h9H,5-8,10H2,1-4H3,(H,22,25)(H,21,23,24).

What are the key properties of diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?

diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 467.57 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 135486505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).