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

C24H19N3O4S — CID 58331401

IUPAC3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C)ccc32)c1
InChIInChI=1S/C24H19N3O4S/c1-13-4-3-5-15(8-13)10-26-19-7-6-14(2)9-16(19)20(21(26)23(29)30)27-22(28)17-11-32-12-18(17)25-24(27)31/h3-9,11-12H,10H2,1-2H3,(H,25,31)(H,29,30)
InChIKeyKOPVNSOXHUFLLA-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-[(3-methylphenyl)methyl]indole-2-carboxylic acid

3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 58331401) 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-[(3-methylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid
PubChem CID58331401
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-[(3-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C)ccc32)c1
InChIInChI=1S/C24H19N3O4S/c1-13-4-3-5-15(8-13)10-26-19-7-6-14(2)9-16(19)20(21(26)23(29)30)27-22(28)17-11-32-12-18(17)25-24(27)31/h3-9,11-12H,10H2,1-2H3,(H,25,31)(H,29,30)
InChIKeyKOPVNSOXHUFLLA-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-[(3-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-[(3-methylphenyl)methyl]indole-2-carboxylic acid (CID 58331401) is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(3-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-[(3-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-[(3-methylphenyl)methyl]indole-2-carboxylic acid is Cc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C)ccc32)c1.
What is the InChIKey of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(3-methylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is KOPVNSOXHUFLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-13-4-3-5-15(8-13)10-26-19-7-6-14(2)9-16(19)20(21(26)23(29)30)27-22(28)17-11-32-12-18(17)25-24(27)31/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-[(3-methylphenyl)methyl]indole-2-carboxylic acid?
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methyl-1-[(3-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-[(3-methylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 58331401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).