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

C24H19ClFN5O5S — CID 91441420

About 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[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]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (PubChem CID 91441420) has the molecular formula C24H19ClFN5O5S and a molecular weight of 543.96 g/mol. Its IUPAC name is 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[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]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
• PubChem CID: 91441420
• Molecular Formula: C24H19ClFN5O5S
• Molecular Weight: 543.96 g/mol
• Exact Mass: 543.08
• IUPAC Name: 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
• SMILES: Cn1cc(NC2CS(=O)(=O)c3cc(C(=O)O)ccc32)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21
• InChI: InChI=1S/C24H19ClFN5O5S/c1-31-9-17(30-18-10-37(35,36)19-7-13(24(33)34)3-4-14(18)19)20-22(31)21(29-11-28-20)23(32)27-8-12-2-5-16(26)15(25)6-12/h2-7,9,11,18,30H,8,10H2,1H3,(H,27,32)(H,33,34)
• InChIKey: QRBWMUBCLPRPEV-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 143.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.96
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[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]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (CID 91441420) is 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[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]-5-methylpyrrolo[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]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is Cn1cc(NC2CS(=O)(=O)c3cc(C(=O)O)ccc32)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21.

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

The InChIKey is QRBWMUBCLPRPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O5S/c1-31-9-17(30-18-10-37(35,36)19-7-13(24(33)34)3-4-14(18)19)20-22(31)21(29-11-28-20)23(32)27-8-12-2-5-16(26)15(25)6-12/h2-7,9,11,18,30H,8,10H2,1H3,(H,27,32)(H,33,34).

What are the key properties of 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[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]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid has a molecular weight of 543.96 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 91441420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).