2-[1-[2-(1-benzofuran-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid

C24H19N3O4S — CID 86305107

IUPAC2-[1-[2-(1-benzofuran-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)CCN2c1nc(-c2ccc3occc3c2)nc2c1CS(=O)C2
InChIInChI=1S/C24H19N3O4S/c28-22(29)10-14-1-3-20-15(9-14)5-7-27(20)24-18-12-32(30)13-19(18)25-23(26-24)17-2-4-21-16(11-17)6-8-31-21/h1-4,6,8-9,11H,5,7,10,12-13H2,(H,28,29)
InChIKeyMARGYSCAWPKDCK-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.97
Rot. Bonds4

About 2-[1-[2-(1-benzofuran-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid

2-[1-[2-(1-benzofuran-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid (PubChem CID 86305107) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[1-[2-(1-benzofuran-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(1-benzofuran-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid
PubChem CID86305107
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name2-[1-[2-(1-benzofuran-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)CCN2c1nc(-c2ccc3occc3c2)nc2c1CS(=O)C2
InChIInChI=1S/C24H19N3O4S/c28-22(29)10-14-1-3-20-15(9-14)5-7-27(20)24-18-12-32(30)13-19(18)25-23(26-24)17-2-4-21-16(11-17)6-8-31-21/h1-4,6,8-9,11H,5,7,10,12-13H2,(H,28,29)
InChIKeyMARGYSCAWPKDCK-UHFFFAOYSA-N
XLogP3.97
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-(5-fluorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid
CID 118693334
2-[[1-[2-(1H-indol-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N,N-dimethylacetamide
CID 129308124
2-[[1-[2-(4-cyanophenyl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N,N-dimethylacetamide
CID 129308150
2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide
CID 118693434
2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)acetic acid
CID 20618502
2-[[1-[2-(5-fluorothiophen-2-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 118693458
2-[4-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]acetic acid
CID 129145060
2-[4-[4-ethyl-2-(4-fluoro-3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
CID 130221793
2-[1-[2-(5-fluorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2-oxo-3H-indol-5-yl]acetic acid
CID 118693330
2-[4-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]phenyl]acetic acid;trihydrochloride
CID 175760886
5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117357211
2-(1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095213

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1-benzofuran-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid?
The IUPAC name of 2-[1-[2-(1-benzofuran-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid (CID 86305107) is 2-[1-[2-(1-benzofuran-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(1-benzofuran-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(1-benzofuran-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid is O=C(O)Cc1ccc2c(c1)CCN2c1nc(-c2ccc3occc3c2)nc2c1CS(=O)C2.
What is the InChIKey of 2-[1-[2-(1-benzofuran-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid?
The InChIKey is MARGYSCAWPKDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c28-22(29)10-14-1-3-20-15(9-14)5-7-27(20)24-18-12-32(30)13-19(18)25-23(26-24)17-2-4-21-16(11-17)6-8-31-21/h1-4,6,8-9,11H,5,7,10,12-13H2,(H,28,29).
What are the key properties of 2-[1-[2-(1-benzofuran-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid?
2-[1-[2-(1-benzofuran-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid has a molecular weight of 445.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1-benzofuran-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid is sourced from PubChem (CID 86305107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).