2-[2-methoxy-4-(3-methyl-7-oxo-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenoxy]acetamide

C20H20N6O4S — CID 135654688

About 2-[2-methoxy-4-(3-methyl-7-oxo-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenoxy]acetamide

2-[2-methoxy-4-(3-methyl-7-oxo-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenoxy]acetamide (PubChem CID 135654688) has the molecular formula C20H20N6O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[2-methoxy-4-(3-methyl-7-oxo-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-(3-methyl-7-oxo-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenoxy]acetamide
• PubChem CID: 135654688
• Molecular Formula: C20H20N6O4S
• Molecular Weight: 440.49 g/mol
• Exact Mass: 440.13
• IUPAC Name: 2-[2-methoxy-4-(3-methyl-7-oxo-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenoxy]acetamide
• SMILES: COc1cc(C2SCC(=O)Nc3c2c(C)nn3-c2ncccn2)ccc1OCC(N)=O
• InChI: InChI=1S/C20H20N6O4S/c1-11-17-18(12-4-5-13(14(8-12)29-2)30-9-15(21)27)31-10-16(28)24-19(17)26(25-11)20-22-6-3-7-23-20/h3-8,18H,9-10H2,1-2H3,(H2,21,27)(H,24,28)
• InChIKey: QBYWMVCJRFBVMP-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.49
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(3-methyl-7-oxo-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenoxy]acetamide?

The IUPAC name of 2-[2-methoxy-4-(3-methyl-7-oxo-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenoxy]acetamide (CID 135654688) is 2-[2-methoxy-4-(3-methyl-7-oxo-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenoxy]acetamide.

What is the SMILES notation for 2-[2-methoxy-4-(3-methyl-7-oxo-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenoxy]acetamide?

The canonical SMILES for 2-[2-methoxy-4-(3-methyl-7-oxo-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenoxy]acetamide is COc1cc(C2SCC(=O)Nc3c2c(C)nn3-c2ncccn2)ccc1OCC(N)=O.

What is the InChIKey of 2-[2-methoxy-4-(3-methyl-7-oxo-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenoxy]acetamide?

The InChIKey is QBYWMVCJRFBVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S/c1-11-17-18(12-4-5-13(14(8-12)29-2)30-9-15(21)27)31-10-16(28)24-19(17)26(25-11)20-22-6-3-7-23-20/h3-8,18H,9-10H2,1-2H3,(H2,21,27)(H,24,28).

What are the key properties of 2-[2-methoxy-4-(3-methyl-7-oxo-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenoxy]acetamide?

2-[2-methoxy-4-(3-methyl-7-oxo-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenoxy]acetamide has a molecular weight of 440.49 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-(3-methyl-7-oxo-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenoxy]acetamide is sourced from PubChem (CID 135654688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).