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

C24H19N3O4S — CID 58331436

IUPAC3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-n1c(=O)[nH]c3cscc3c1=O)c(C(=O)O)n2Cc1ccccc1C
InChIInChI=1S/C24H19N3O4S/c1-13-7-8-19-16(9-13)20(27-22(28)17-11-32-12-18(17)25-24(27)31)21(23(29)30)26(19)10-15-6-4-3-5-14(15)2/h3-9,11-12H,10H2,1-2H3,(H,25,31)(H,29,30)
InChIKeySYUAJTCGDVNCSJ-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.06
Rot. Bonds4

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

3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 58331436) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
PubChem CID58331436
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-n1c(=O)[nH]c3cscc3c1=O)c(C(=O)O)n2Cc1ccccc1C
InChIInChI=1S/C24H19N3O4S/c1-13-7-8-19-16(9-13)20(27-22(28)17-11-32-12-18(17)25-24(27)31)21(23(29)30)26(19)10-15-6-4-3-5-14(15)2/h3-9,11-12H,10H2,1-2H3,(H,25,31)(H,29,30)
InChIKeySYUAJTCGDVNCSJ-UHFFFAOYSA-N
XLogP4.06
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.06
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)-5-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid (CID 58331436) is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid is Cc1ccc2c(c1)c(-n1c(=O)[nH]c3cscc3c1=O)c(C(=O)O)n2Cc1ccccc1C.
What is the InChIKey of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is SYUAJTCGDVNCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-13-7-8-19-16(9-13)20(27-22(28)17-11-32-12-18(17)25-24(27)31)21(23(29)30)26(19)10-15-6-4-3-5-14(15)2/h3-9,11-12H,10H2,1-2H3,(H,25,31)(H,29,30).
What are the key properties of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 445.50 g/mol, XLogP of 4.06, 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)-5-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 58331436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).