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

C23H15F2N3O4S — CID 58331374

IUPAC1-[(2,5-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)n2Cc1cc(F)ccc1F
InChIInChI=1S/C23H15F2N3O4S/c1-11-2-5-18-14(6-11)19(28-21(29)15-9-33-10-17(15)26-23(28)32)20(22(30)31)27(18)8-12-7-13(24)3-4-16(12)25/h2-7,9-10H,8H2,1H3,(H,26,32)(H,30,31)
InChIKeyMYGSUXAXLMEJBR-UHFFFAOYSA-N
MW467.45 g/mol
LogP4.03
Rot. Bonds4

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

1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid (PubChem CID 58331374) has the molecular formula C23H15F2N3O4S and a molecular weight of 467.45 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid
PubChem CID58331374
Molecular FormulaC23H15F2N3O4S
Molecular Weight467.45 g/mol
Exact Mass467.08
IUPAC Name1-[(2,5-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)n2Cc1cc(F)ccc1F
InChIInChI=1S/C23H15F2N3O4S/c1-11-2-5-18-14(6-11)19(28-21(29)15-9-33-10-17(15)26-23(28)32)20(22(30)31)27(18)8-12-7-13(24)3-4-16(12)25/h2-7,9-10H,8H2,1H3,(H,26,32)(H,30,31)
InChIKeyMYGSUXAXLMEJBR-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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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid (CID 58331374) is 1-[(2,5-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-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-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)n2Cc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid?
The InChIKey is MYGSUXAXLMEJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3O4S/c1-11-2-5-18-14(6-11)19(28-21(29)15-9-33-10-17(15)26-23(28)32)20(22(30)31)27(18)8-12-7-13(24)3-4-16(12)25/h2-7,9-10H,8H2,1H3,(H,26,32)(H,30,31).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid?
1-[(2,5-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-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid is sourced from PubChem (CID 58331374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).