1-[(2,6-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid

C23H15F2N3O4S — CID 58331393

IUPAC1-[(2,6-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-n1c(=O)[nH]c3cscc3c1=O)c(C(=O)O)n2Cc1c(F)cccc1F
InChIInChI=1S/C23H15F2N3O4S/c1-11-5-6-18-12(7-11)19(28-21(29)14-9-33-10-17(14)26-23(28)32)20(22(30)31)27(18)8-13-15(24)3-2-4-16(13)25/h2-7,9-10H,8H2,1H3,(H,26,32)(H,30,31)
InChIKeyNJUNUTKQONTKPT-UHFFFAOYSA-N
MW467.45 g/mol
LogP4.03
Rot. Bonds4

About 1-[(2,6-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid

1-[(2,6-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid (PubChem CID 58331393) has the molecular formula C23H15F2N3O4S and a molecular weight of 467.45 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid
PubChem CID58331393
Molecular FormulaC23H15F2N3O4S
Molecular Weight467.45 g/mol
Exact Mass467.08
IUPAC Name1-[(2,6-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-n1c(=O)[nH]c3cscc3c1=O)c(C(=O)O)n2Cc1c(F)cccc1F
InChIInChI=1S/C23H15F2N3O4S/c1-11-5-6-18-12(7-11)19(28-21(29)14-9-33-10-17(14)26-23(28)32)20(22(30)31)27(18)8-13-15(24)3-2-4-16(13)25/h2-7,9-10H,8H2,1H3,(H,26,32)(H,30,31)
InChIKeyNJUNUTKQONTKPT-UHFFFAOYSA-N
XLogP4.03
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-Aminopyridin-4-Yl)methyl]-3-(2,4-Dioxo-1,2-Dihydrothieno[3,4-D]pyrimidin-3(4h)-Yl)-5-(Trifluoromethyl)-1h-Indole-2-Carboxylic Acid
CID 53346501
1-[(2,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 56672290
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide
CID 57392542
1-[(2,5-Difluorophenyl)methyl]-5-(trifluoromethyl)-3-ureido-indole-2-carboxylic acid
CID 56658430
1-[(2-amino-4-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylate
CID 72200558
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 42610003
1-[(3,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 42610997
1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid
CID 58331339
Tert-butyl 3-[1-[(2,5-difluorophenyl)methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2,4-dioxothieno[3,4-d]pyrimidine-1-carboxylate
CID 58331367
1-[(5-chloro-2-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid
CID 58331370
1-[(3,4-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid
CID 58331372
1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 58331373

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid (CID 58331393) is 1-[(2,6-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid is Cc1ccc2c(c1)c(-n1c(=O)[nH]c3cscc3c1=O)c(C(=O)O)n2Cc1c(F)cccc1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid?
The InChIKey is NJUNUTKQONTKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3O4S/c1-11-5-6-18-12(7-11)19(28-21(29)14-9-33-10-17(14)26-23(28)32)20(22(30)31)27(18)8-13-15(24)3-2-4-16(13)25/h2-7,9-10H,8H2,1H3,(H,26,32)(H,30,31).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid?
1-[(2,6-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid has a molecular weight of 467.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid is sourced from PubChem (CID 58331393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).