5-ethyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]thiophene-2-carboxylic acid

C25H23N5O3S — CID 146559590

IUPAC5-ethyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]thiophene-2-carboxylic acid
SMILESCCc1sc(C(=O)O)cc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2
InChIInChI=1S/C25H23N5O3S/c1-4-20-17(11-21(34-20)25(32)33)15-8-9-16-12-29(24(31)18(16)10-15)22-7-5-6-19(27-22)23-28-26-13-30(23)14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H,32,33)
InChIKeyDPNBJYAIXQBBMC-UHFFFAOYSA-N
MW473.56 g/mol
LogP5.07
Rot. Bonds6

About 5-ethyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]thiophene-2-carboxylic acid

5-ethyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]thiophene-2-carboxylic acid (PubChem CID 146559590) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 5-ethyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]thiophene-2-carboxylic acid
PubChem CID146559590
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name5-ethyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]thiophene-2-carboxylic acid
SMILESCCc1sc(C(=O)O)cc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2
InChIInChI=1S/C25H23N5O3S/c1-4-20-17(11-21(34-20)25(32)33)15-8-9-16-12-29(24(31)18(16)10-15)22-7-5-6-19(27-22)23-28-26-13-30(23)14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H,32,33)
InChIKeyDPNBJYAIXQBBMC-UHFFFAOYSA-N
XLogP5.07
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-ethyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]thiophene-2-carboxylic acid (CID 146559590) is 5-ethyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-ethyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-ethyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]thiophene-2-carboxylic acid is CCc1sc(C(=O)O)cc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2.
What is the InChIKey of 5-ethyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]thiophene-2-carboxylic acid?
The InChIKey is DPNBJYAIXQBBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-4-20-17(11-21(34-20)25(32)33)15-8-9-16-12-29(24(31)18(16)10-15)22-7-5-6-19(27-22)23-28-26-13-30(23)14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H,32,33).
What are the key properties of 5-ethyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]thiophene-2-carboxylic acid?
5-ethyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]thiophene-2-carboxylic acid has a molecular weight of 473.56 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 146559590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).