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

C24H16F3N3O5S — CID 67308278

IUPAC3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCOc1ccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C24H16F3N3O5S/c1-35-14-5-2-12(3-6-14)9-29-18-7-4-13(24(25,26)27)8-15(18)19(20(29)22(32)33)30-21(31)16-10-36-11-17(16)28-23(30)34/h2-8,10-11H,9H2,1H3,(H,28,34)(H,32,33)
InChIKeyIRNFYAVXYZVTPL-UHFFFAOYSA-N
MW515.47 g/mol
LogP4.47
Rot. Bonds5

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

3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 67308278) has the molecular formula C24H16F3N3O5S and a molecular weight of 515.47 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID67308278
Molecular FormulaC24H16F3N3O5S
Molecular Weight515.47 g/mol
Exact Mass515.08
IUPAC Name3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCOc1ccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C24H16F3N3O5S/c1-35-14-5-2-12(3-6-14)9-29-18-7-4-13(24(25,26)27)8-15(18)19(20(29)22(32)33)30-21(31)16-10-36-11-17(16)28-23(30)34/h2-8,10-11H,9H2,1H3,(H,28,34)(H,32,33)
InChIKeyIRNFYAVXYZVTPL-UHFFFAOYSA-N
XLogP4.47
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (CID 67308278) is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is COc1ccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is IRNFYAVXYZVTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O5S/c1-35-14-5-2-12(3-6-14)9-29-18-7-4-13(24(25,26)27)8-15(18)19(20(29)22(32)33)30-21(31)16-10-36-11-17(16)28-23(30)34/h2-8,10-11H,9H2,1H3,(H,28,34)(H,32,33).
What are the key properties of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 515.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 67308278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).