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

C24H19N3O7S — CID 58331357

IUPAC3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-ethoxycarbonylfuran-2-yl)methyl]-5-methylindole-2-carboxylic acid
SMILESCCOC(=O)c1ccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C)ccc32)o1
InChIInChI=1S/C24H19N3O7S/c1-3-33-23(31)18-7-5-13(34-18)9-26-17-6-4-12(2)8-14(17)19(20(26)22(29)30)27-21(28)15-10-35-11-16(15)25-24(27)32/h4-8,10-11H,3,9H2,1-2H3,(H,25,32)(H,29,30)
InChIKeyFMVLUGSWZZIAPN-UHFFFAOYSA-N
MW493.50 g/mol
LogP3.52
Rot. Bonds6

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

3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-ethoxycarbonylfuran-2-yl)methyl]-5-methylindole-2-carboxylic acid (PubChem CID 58331357) has the molecular formula C24H19N3O7S and a molecular weight of 493.50 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-ethoxycarbonylfuran-2-yl)methyl]-5-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-ethoxycarbonylfuran-2-yl)methyl]-5-methylindole-2-carboxylic acid
PubChem CID58331357
Molecular FormulaC24H19N3O7S
Molecular Weight493.50 g/mol
Exact Mass493.09
IUPAC Name3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-ethoxycarbonylfuran-2-yl)methyl]-5-methylindole-2-carboxylic acid
SMILESCCOC(=O)c1ccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C)ccc32)o1
InChIInChI=1S/C24H19N3O7S/c1-3-33-23(31)18-7-5-13(34-18)9-26-17-6-4-12(2)8-14(17)19(20(26)22(29)30)27-21(28)15-10-35-11-16(15)25-24(27)32/h4-8,10-11H,3,9H2,1-2H3,(H,25,32)(H,29,30)
InChIKeyFMVLUGSWZZIAPN-UHFFFAOYSA-N
XLogP3.52
TPSA136.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-[(5-ethoxycarbonylfuran-2-yl)methyl]-5-methylindole-2-carboxylic acid?
The IUPAC name of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-ethoxycarbonylfuran-2-yl)methyl]-5-methylindole-2-carboxylic acid (CID 58331357) is 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-ethoxycarbonylfuran-2-yl)methyl]-5-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-ethoxycarbonylfuran-2-yl)methyl]-5-methylindole-2-carboxylic acid?
The canonical SMILES for 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-ethoxycarbonylfuran-2-yl)methyl]-5-methylindole-2-carboxylic acid is CCOC(=O)c1ccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C)ccc32)o1.
What is the InChIKey of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-ethoxycarbonylfuran-2-yl)methyl]-5-methylindole-2-carboxylic acid?
The InChIKey is FMVLUGSWZZIAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O7S/c1-3-33-23(31)18-7-5-13(34-18)9-26-17-6-4-12(2)8-14(17)19(20(26)22(29)30)27-21(28)15-10-35-11-16(15)25-24(27)32/h4-8,10-11H,3,9H2,1-2H3,(H,25,32)(H,29,30).
What are the key properties of 3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-ethoxycarbonylfuran-2-yl)methyl]-5-methylindole-2-carboxylic acid?
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-ethoxycarbonylfuran-2-yl)methyl]-5-methylindole-2-carboxylic acid has a molecular weight of 493.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(5-ethoxycarbonylfuran-2-yl)methyl]-5-methylindole-2-carboxylic acid is sourced from PubChem (CID 58331357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).