3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid

C22H16ClFN6O5S — CID 91235875

About 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid

3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (PubChem CID 91235875) has the molecular formula C22H16ClFN6O5S and a molecular weight of 530.93 g/mol. Its IUPAC name is 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
• PubChem CID: 91235875
• Molecular Formula: C22H16ClFN6O5S
• Molecular Weight: 530.93 g/mol
• Exact Mass: 530.06
• IUPAC Name: 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)S(=O)(=O)CC2Nc1n[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12
• InChI: InChI=1S/C22H16ClFN6O5S/c23-13-5-10(1-4-14(13)24)7-25-21(31)19-17-18(26-9-27-19)20(30-29-17)28-15-8-36(34,35)16-6-11(22(32)33)2-3-12(15)16/h1-6,9,15H,7-8H2,(H,25,31)(H,32,33)(H2,28,29,30)
• InChIKey: AUOLTNRAXPXAQQ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 167.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.93
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

The IUPAC name of 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (CID 91235875) is 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

What is the SMILES notation for 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

The canonical SMILES for 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is O=C(O)c1ccc2c(c1)S(=O)(=O)CC2Nc1n[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12.

What is the InChIKey of 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

The InChIKey is AUOLTNRAXPXAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6O5S/c23-13-5-10(1-4-14(13)24)7-25-21(31)19-17-18(26-9-27-19)20(30-29-17)28-15-8-36(34,35)16-6-11(22(32)33)2-3-12(15)16/h1-6,9,15H,7-8H2,(H,25,31)(H,32,33)(H2,28,29,30).

What are the key properties of 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid has a molecular weight of 530.93 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 91235875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).