3-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid

C24H21FN6O5S — CID 71172846

IUPAC3-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
SMILESCc1cc(CNC(=O)c2ncnc3c(NC4CS(=O)(=O)c5cc(C(=O)O)ccc54)n(C)nc23)ccc1F
InChIInChI=1S/C24H21FN6O5S/c1-12-7-13(3-6-16(12)25)9-26-23(32)21-19-20(27-11-28-21)22(31(2)30-19)29-17-10-37(35,36)18-8-14(24(33)34)4-5-15(17)18/h3-8,11,17,29H,9-10H2,1-2H3,(H,26,32)(H,33,34)
InChIKeyWMWQPGBHGFCEJI-UHFFFAOYSA-N
MW524.53 g/mol
LogP2.38
Rot. Bonds6

About 3-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid

3-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (PubChem CID 71172846) has the molecular formula C24H21FN6O5S and a molecular weight of 524.53 g/mol. Its IUPAC name is 3-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name3-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
PubChem CID71172846
Molecular FormulaC24H21FN6O5S
Molecular Weight524.53 g/mol
Exact Mass524.13
IUPAC Name3-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid
SMILESCc1cc(CNC(=O)c2ncnc3c(NC4CS(=O)(=O)c5cc(C(=O)O)ccc54)n(C)nc23)ccc1F
InChIInChI=1S/C24H21FN6O5S/c1-12-7-13(3-6-16(12)25)9-26-23(32)21-19-20(27-11-28-21)22(31(2)30-19)29-17-10-37(35,36)18-8-14(24(33)34)4-5-15(17)18/h3-8,11,17,29H,9-10H2,1-2H3,(H,26,32)(H,33,34)
InChIKeyWMWQPGBHGFCEJI-UHFFFAOYSA-N
XLogP2.38
TPSA156.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 3-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid (CID 71172846) is 3-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[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-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 3-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is Cc1cc(CNC(=O)c2ncnc3c(NC4CS(=O)(=O)c5cc(C(=O)O)ccc54)n(C)nc23)ccc1F.
What is the InChIKey of 3-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
The InChIKey is WMWQPGBHGFCEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O5S/c1-12-7-13(3-6-16(12)25)9-26-23(32)21-19-20(27-11-28-21)22(31(2)30-19)29-17-10-37(35,36)18-8-14(24(33)34)4-5-15(17)18/h3-8,11,17,29H,9-10H2,1-2H3,(H,26,32)(H,33,34).
What are the key properties of 3-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid?
3-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid has a molecular weight of 524.53 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 71172846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).