(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate

C18H16N4O3S2 — CID 9309332

About (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate (PubChem CID 9309332) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
• PubChem CID: 9309332
• Molecular Formula: C18H16N4O3S2
• Molecular Weight: 400.49 g/mol
• Exact Mass: 400.07
• IUPAC Name: (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
• SMILES: Cc1cc(=O)n2nc(COC(=O)c3c(-n4cccc4)sc(C)c3C)sc2n1
• InChI: InChI=1S/C18H16N4O3S2/c1-10-8-14(23)22-18(19-10)27-13(20-22)9-25-17(24)15-11(2)12(3)26-16(15)21-6-4-5-7-21/h4-8H,9H2,1-3H3
• InChIKey: JYRJXLPRMKRGHR-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 78.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.49
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?

The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate (CID 9309332) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate.

What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?

The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate is Cc1cc(=O)n2nc(COC(=O)c3c(-n4cccc4)sc(C)c3C)sc2n1.

What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?

The InChIKey is JYRJXLPRMKRGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-10-8-14(23)22-18(19-10)27-13(20-22)9-25-17(24)15-11(2)12(3)26-16(15)21-6-4-5-7-21/h4-8H,9H2,1-3H3.

What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate?

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate has a molecular weight of 400.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate is sourced from PubChem (CID 9309332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).