2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid

C14H10N2O4S — CID 63614503

IUPAC2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(N2C(=O)c3ccncc3C2=O)s1
InChIInChI=1S/C14H10N2O4S/c1-2-7-5-9(14(19)20)13(21-7)16-11(17)8-3-4-15-6-10(8)12(16)18/h3-6H,2H2,1H3,(H,19,20)
InChIKeyAAAKFCSJXUNTHY-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.20
Rot. Bonds3

About 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid

2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid (PubChem CID 63614503) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid
PubChem CID63614503
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(N2C(=O)c3ccncc3C2=O)s1
InChIInChI=1S/C14H10N2O4S/c1-2-7-5-9(14(19)20)13(21-7)16-11(17)8-3-4-15-6-10(8)12(16)18/h3-6H,2H2,1H3,(H,19,20)
InChIKeyAAAKFCSJXUNTHY-UHFFFAOYSA-N
XLogP2.20
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid?
The IUPAC name of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid (CID 63614503) is 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid is CCc1cc(C(=O)O)c(N2C(=O)c3ccncc3C2=O)s1.
What is the InChIKey of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid?
The InChIKey is AAAKFCSJXUNTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c1-2-7-5-9(14(19)20)13(21-7)16-11(17)8-3-4-15-6-10(8)12(16)18/h3-6H,2H2,1H3,(H,19,20).
What are the key properties of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid?
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid is sourced from PubChem (CID 63614503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).