3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid

C23H16FN3O4S — CID 58331379

IUPAC3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-n1c(=O)[nH]c3cscc3c1=O)c(C(=O)O)n2Cc1ccccc1F
InChIInChI=1S/C23H16FN3O4S/c1-12-6-7-18-14(8-12)19(27-21(28)15-10-32-11-17(15)25-23(27)31)20(22(29)30)26(18)9-13-4-2-3-5-16(13)24/h2-8,10-11H,9H2,1H3,(H,25,31)(H,29,30)
InChIKeyFEYNPUSMISOXCG-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.89
Rot. Bonds4

About 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid

3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid (PubChem CID 58331379) has the molecular formula C23H16FN3O4S and a molecular weight of 449.46 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid
PubChem CID58331379
Molecular FormulaC23H16FN3O4S
Molecular Weight449.46 g/mol
Exact Mass449.08
IUPAC Name3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-n1c(=O)[nH]c3cscc3c1=O)c(C(=O)O)n2Cc1ccccc1F
InChIInChI=1S/C23H16FN3O4S/c1-12-6-7-18-14(8-12)19(27-21(28)15-10-32-11-17(15)25-23(27)31)20(22(29)30)26(18)9-13-4-2-3-5-16(13)24/h2-8,10-11H,9H2,1H3,(H,25,31)(H,29,30)
InChIKeyFEYNPUSMISOXCG-UHFFFAOYSA-N
XLogP3.89
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid?
The IUPAC name of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid (CID 58331379) is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid?
The canonical SMILES for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid is Cc1ccc2c(c1)c(-n1c(=O)[nH]c3cscc3c1=O)c(C(=O)O)n2Cc1ccccc1F.
What is the InChIKey of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid?
The InChIKey is FEYNPUSMISOXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O4S/c1-12-6-7-18-14(8-12)19(27-21(28)15-10-32-11-17(15)25-23(27)31)20(22(29)30)26(18)9-13-4-2-3-5-16(13)24/h2-8,10-11H,9H2,1H3,(H,25,31)(H,29,30).
What are the key properties of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid?
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid has a molecular weight of 449.46 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid is sourced from PubChem (CID 58331379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).