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

C25H21N3O4S — CID 58331404

IUPAC1-[(2,6-dimethylphenyl)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(C)cccc1C
InChIInChI=1S/C25H21N3O4S/c1-13-7-8-20-16(9-13)21(28-23(29)18-11-33-12-19(18)26-25(28)32)22(24(30)31)27(20)10-17-14(2)5-4-6-15(17)3/h4-9,11-12H,10H2,1-3H3,(H,26,32)(H,30,31)
InChIKeySADQOIRYERWWRI-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.37
Rot. Bonds4

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

1-[(2,6-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid (PubChem CID 58331404) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[(2,6-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid
PubChem CID58331404
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name1-[(2,6-dimethylphenyl)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(C)cccc1C
InChIInChI=1S/C25H21N3O4S/c1-13-7-8-20-16(9-13)21(28-23(29)18-11-33-12-19(18)26-25(28)32)22(24(30)31)27(20)10-17-14(2)5-4-6-15(17)3/h4-9,11-12H,10H2,1-3H3,(H,26,32)(H,30,31)
InChIKeySADQOIRYERWWRI-UHFFFAOYSA-N
XLogP4.37
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylphenyl)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-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid (CID 58331404) is 1-[(2,6-dimethylphenyl)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-dimethylphenyl)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-dimethylphenyl)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(C)cccc1C.
What is the InChIKey of 1-[(2,6-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid?
The InChIKey is SADQOIRYERWWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-13-7-8-20-16(9-13)21(28-23(29)18-11-33-12-19(18)26-25(28)32)22(24(30)31)27(20)10-17-14(2)5-4-6-15(17)3/h4-9,11-12H,10H2,1-3H3,(H,26,32)(H,30,31).
What are the key properties of 1-[(2,6-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid?
1-[(2,6-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid has a molecular weight of 459.53 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid is sourced from PubChem (CID 58331404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).