2-[3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)indol-1-yl]acetic acid

C18H15N3O2S — CID 66651811

IUPAC2-[3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)indol-1-yl]acetic acid
SMILESCc1nc(-c2cn(CC(=O)O)c3ccccc23)c2c(C)csc2n1
InChIInChI=1S/C18H15N3O2S/c1-10-9-24-18-16(10)17(19-11(2)20-18)13-7-21(8-15(22)23)14-6-4-3-5-12(13)14/h3-7,9H,8H2,1-2H3,(H,22,23)
InChIKeyNFZZBRUWQVNITF-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.01
Rot. Bonds3

About 2-[3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)indol-1-yl]acetic acid

2-[3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)indol-1-yl]acetic acid (PubChem CID 66651811) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-[3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)indol-1-yl]acetic acid
PubChem CID66651811
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name2-[3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)indol-1-yl]acetic acid
SMILESCc1nc(-c2cn(CC(=O)O)c3ccccc23)c2c(C)csc2n1
InChIInChI=1S/C18H15N3O2S/c1-10-9-24-18-16(10)17(19-11(2)20-18)13-7-21(8-15(22)23)14-6-4-3-5-12(13)14/h3-7,9H,8H2,1-2H3,(H,22,23)
InChIKeyNFZZBRUWQVNITF-UHFFFAOYSA-N
XLogP4.01
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-oxo-3H-phthalazin-1-yl)indol-1-yl]acetic acid
CID 67316971
2-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
CID 83814254
1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
2-[3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)indol-1-yl]acetic acid
CID 59784715
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
2-[3-(1,1-diphenylethyl)indol-1-yl]acetic acid
CID 58731253
2-[2-(2-methylphenyl)benzimidazol-1-yl]acetic acid
CID 43349122
methyl 2-[3-(2-chloro-5-ethylpyrimidin-4-yl)indol-1-yl]acetate
CID 118618199
2-[5-methyl-3-(1-methylindol-3-yl)-1H-pyrazol-4-yl]acetic acid
CID 82487890
2,5-dimethyl-4-phenoxythieno[2,3-d]pyrimidine
CID 69020703
2-methyl-6-(1-methylindol-3-yl)pyrimidine-4-carboxylic acid
CID 82304798

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)indol-1-yl]acetic acid (CID 66651811) is 2-[3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)indol-1-yl]acetic acid is Cc1nc(-c2cn(CC(=O)O)c3ccccc23)c2c(C)csc2n1.
What is the InChIKey of 2-[3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)indol-1-yl]acetic acid?
The InChIKey is NFZZBRUWQVNITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-10-9-24-18-16(10)17(19-11(2)20-18)13-7-21(8-15(22)23)14-6-4-3-5-12(13)14/h3-7,9H,8H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)indol-1-yl]acetic acid?
2-[3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)indol-1-yl]acetic acid has a molecular weight of 337.40 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)indol-1-yl]acetic acid is sourced from PubChem (CID 66651811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).