3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid

C23H17ClFN5O5S — CID 91208511

About 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid

3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (PubChem CID 91208511) has the molecular formula C23H17ClFN5O5S and a molecular weight of 529.94 g/mol. Its IUPAC name is 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
• PubChem CID: 91208511
• Molecular Formula: C23H17ClFN5O5S
• Molecular Weight: 529.94 g/mol
• Exact Mass: 529.06
• IUPAC Name: 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)S(=O)(=O)CC2Nc1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12
• InChI: InChI=1S/C23H17ClFN5O5S/c24-14-5-11(1-4-15(14)25)7-27-22(31)21-20-19(28-10-29-21)16(8-26-20)30-17-9-36(34,35)18-6-12(23(32)33)2-3-13(17)18/h1-6,8,10,17,26,30H,7,9H2,(H,27,31)(H,32,33)
• InChIKey: YDWVLRVGYIIIFG-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.94
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

The IUPAC name of 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (CID 91208511) is 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

What is the SMILES notation for 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

The canonical SMILES for 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is O=C(O)c1ccc2c(c1)S(=O)(=O)CC2Nc1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12.

What is the InChIKey of 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

The InChIKey is YDWVLRVGYIIIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5O5S/c24-14-5-11(1-4-15(14)25)7-27-22(31)21-20-19(28-10-29-21)16(8-26-20)30-17-9-36(34,35)18-6-12(23(32)33)2-3-13(17)18/h1-6,8,10,17,26,30H,7,9H2,(H,27,31)(H,32,33).

What are the key properties of 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?

3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid has a molecular weight of 529.94 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 91208511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).