methyl 2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H20ClN5O3S2 — CID 3193806

About methyl 2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3193806) has the molecular formula C23H20ClN5O3S2 and a molecular weight of 514.03 g/mol. Its IUPAC name is methyl 2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3193806
• Molecular Formula: C23H20ClN5O3S2
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.07
• IUPAC Name: methyl 2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)sc2c1CCCC2
• InChI: InChI=1S/C23H20ClN5O3S2/c1-32-23(31)19-13-6-2-5-9-17(13)34-22(19)28-18(30)11-33-21-14-10-27-29(20(14)25-12-26-21)16-8-4-3-7-15(16)24/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3,(H,28,30)
• InChIKey: GDRUMFWNIHIXJX-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3193806) is methyl 2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)sc2c1CCCC2.

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

The InChIKey is GDRUMFWNIHIXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3S2/c1-32-23(31)19-13-6-2-5-9-17(13)34-22(19)28-18(30)11-33-21-14-10-27-29(20(14)25-12-26-21)16-8-4-3-7-15(16)24/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3,(H,28,30).

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

methyl 2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 514.03 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3193806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).