propan-2-yl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H23N5O4S — CID 19617031

About propan-2-yl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19617031) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19617031
• Molecular Formula: C20H23N5O4S
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.15
• IUPAC Name: propan-2-yl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC(C)OC(=O)c1c(NC(=O)Cn2cnc3c(cnn3C)c2=O)sc2c1CCCC2
• InChI: InChI=1S/C20H23N5O4S/c1-11(2)29-20(28)16-12-6-4-5-7-14(12)30-18(16)23-15(26)9-25-10-21-17-13(19(25)27)8-22-24(17)3/h8,10-11H,4-7,9H2,1-3H3,(H,23,26)
• InChIKey: ZILRMGGBNMOCSO-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 108.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propan-2-yl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19617031) is propan-2-yl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)Cn2cnc3c(cnn3C)c2=O)sc2c1CCCC2.

What is the InChIKey of propan-2-yl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ZILRMGGBNMOCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-11(2)29-20(28)16-12-6-4-5-7-14(12)30-18(16)23-15(26)9-25-10-21-17-13(19(25)27)8-22-24(17)3/h8,10-11H,4-7,9H2,1-3H3,(H,23,26).

What are the key properties of propan-2-yl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propan-2-yl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19617031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).