ethyl (4R)-2-oxo-6-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H20N6O3S2 — CID 92787221

About ethyl (4R)-2-oxo-6-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-2-oxo-6-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 92787221) has the molecular formula C23H20N6O3S2 and a molecular weight of 492.59 g/mol. Its IUPAC name is ethyl (4R)-2-oxo-6-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-2-oxo-6-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 92787221
• Molecular Formula: C23H20N6O3S2
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.10
• IUPAC Name: ethyl (4R)-2-oxo-6-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccccc2)NC(=O)N[C@H]1c1cccs1
• InChI: InChI=1S/C23H20N6O3S2/c1-2-32-22(30)18-16(27-23(31)28-19(18)17-9-6-10-33-17)12-34-21-15-11-26-29(20(15)24-13-25-21)14-7-4-3-5-8-14/h3-11,13,19H,2,12H2,1H3,(H2,27,28,31)/t19-/m0/s1
• InChIKey: PAMSWXIVPAECRL-IBGZPJMESA-N
• XLogP: 3.84
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-oxo-6-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-2-oxo-6-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 92787221) is ethyl (4R)-2-oxo-6-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-2-oxo-6-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-2-oxo-6-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccccc2)NC(=O)N[C@H]1c1cccs1.

What is the InChIKey of ethyl (4R)-2-oxo-6-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is PAMSWXIVPAECRL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20N6O3S2/c1-2-32-22(30)18-16(27-23(31)28-19(18)17-9-6-10-33-17)12-34-21-15-11-26-29(20(15)24-13-25-21)14-7-4-3-5-8-14/h3-11,13,19H,2,12H2,1H3,(H2,27,28,31)/t19-/m0/s1.

What are the key properties of ethyl (4R)-2-oxo-6-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4R)-2-oxo-6-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 492.59 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-2-oxo-6-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 92787221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).