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

C24H18FN3O4S — CID 58331400

IUPAC3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-methylindole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-n1c(=O)[nH]c3cscc3c1=O)c(C(=O)O)n2Cc1ccc(C)c(F)c1
InChIInChI=1S/C24H18FN3O4S/c1-12-3-6-19-15(7-12)20(28-22(29)16-10-33-11-18(16)26-24(28)32)21(23(30)31)27(19)9-14-5-4-13(2)17(25)8-14/h3-8,10-11H,9H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyWQJOMTWYXPQRGY-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.20
Rot. Bonds4

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

3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-methylindole-2-carboxylic acid (PubChem CID 58331400) has the molecular formula C24H18FN3O4S and a molecular weight of 463.49 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-methylindole-2-carboxylic acid
PubChem CID58331400
Molecular FormulaC24H18FN3O4S
Molecular Weight463.49 g/mol
Exact Mass463.10
IUPAC Name3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-methylindole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-n1c(=O)[nH]c3cscc3c1=O)c(C(=O)O)n2Cc1ccc(C)c(F)c1
InChIInChI=1S/C24H18FN3O4S/c1-12-3-6-19-15(7-12)20(28-22(29)16-10-33-11-18(16)26-24(28)32)21(23(30)31)27(19)9-14-5-4-13(2)17(25)8-14/h3-8,10-11H,9H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyWQJOMTWYXPQRGY-UHFFFAOYSA-N
XLogP4.20
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.20
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-[(3-fluoro-4-methylphenyl)methyl]-5-methylindole-2-carboxylic acid?
The IUPAC name of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-methylindole-2-carboxylic acid (CID 58331400) is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)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-[(3-fluoro-4-methylphenyl)methyl]-5-methylindole-2-carboxylic acid?
The canonical SMILES for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-methylindole-2-carboxylic acid is Cc1ccc2c(c1)c(-n1c(=O)[nH]c3cscc3c1=O)c(C(=O)O)n2Cc1ccc(C)c(F)c1.
What is the InChIKey of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-methylindole-2-carboxylic acid?
The InChIKey is WQJOMTWYXPQRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4S/c1-12-3-6-19-15(7-12)20(28-22(29)16-10-33-11-18(16)26-24(28)32)21(23(30)31)27(19)9-14-5-4-13(2)17(25)8-14/h3-8,10-11H,9H2,1-2H3,(H,26,32)(H,30,31).
What are the key properties of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-methylindole-2-carboxylic acid?
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-methylindole-2-carboxylic acid has a molecular weight of 463.49 g/mol, XLogP of 4.20, 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-[(3-fluoro-4-methylphenyl)methyl]-5-methylindole-2-carboxylic acid is sourced from PubChem (CID 58331400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).