5-(2-methoxy-4-pyridinyl)thiophene-2-carboxylic acid;5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylic acid

C21H16N2O6S2 — CID 142287272

IUPAC5-(2-methoxy-4-pyridinyl)thiophene-2-carboxylic acid;5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylic acid
SMILESCOc1cc(-c2ccc(C(=O)O)s2)ccn1.O=C(O)c1ccc(-c2cc[nH]c(=O)c2)s1
InChIInChI=1S/C11H9NO3S.C10H7NO3S/c1-15-10-6-7(4-5-12-10)8-2-3-9(16-8)11(13)14;12-9-5-6(3-4-11-9)7-1-2-8(15-7)10(13)14/h2-6H,1H3,(H,13,14);1-5H,(H,11,12)(H,13,14)
InChIKeyFYUULEKUAYPYHO-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.32
Rot. Bonds5

About 5-(2-methoxy-4-pyridinyl)thiophene-2-carboxylic acid;5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylic acid

5-(2-methoxy-4-pyridinyl)thiophene-2-carboxylic acid;5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylic acid (PubChem CID 142287272) has the molecular formula C21H16N2O6S2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 5-(2-methoxy-4-pyridinyl)thiophene-2-carboxylic acid;5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxy-4-pyridinyl)thiophene-2-carboxylic acid;5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylic acid
PubChem CID142287272
Molecular FormulaC21H16N2O6S2
Molecular Weight456.50 g/mol
Exact Mass456.04
IUPAC Name5-(2-methoxy-4-pyridinyl)thiophene-2-carboxylic acid;5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylic acid
SMILESCOc1cc(-c2ccc(C(=O)O)s2)ccn1.O=C(O)c1ccc(-c2cc[nH]c(=O)c2)s1
InChIInChI=1S/C11H9NO3S.C10H7NO3S/c1-15-10-6-7(4-5-12-10)8-2-3-9(16-8)11(13)14;12-9-5-6(3-4-11-9)7-1-2-8(15-7)10(13)14/h2-6H,1H3,(H,13,14);1-5H,(H,11,12)(H,13,14)
InChIKeyFYUULEKUAYPYHO-UHFFFAOYSA-N
XLogP4.32
TPSA129.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4-pyridinyl)thiophene-2-carboxylic acid;5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(2-methoxy-4-pyridinyl)thiophene-2-carboxylic acid;5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylic acid (CID 142287272) is 5-(2-methoxy-4-pyridinyl)thiophene-2-carboxylic acid;5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-methoxy-4-pyridinyl)thiophene-2-carboxylic acid;5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-methoxy-4-pyridinyl)thiophene-2-carboxylic acid;5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylic acid is COc1cc(-c2ccc(C(=O)O)s2)ccn1.O=C(O)c1ccc(-c2cc[nH]c(=O)c2)s1.
What is the InChIKey of 5-(2-methoxy-4-pyridinyl)thiophene-2-carboxylic acid;5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylic acid?
The InChIKey is FYUULEKUAYPYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S.C10H7NO3S/c1-15-10-6-7(4-5-12-10)8-2-3-9(16-8)11(13)14;12-9-5-6(3-4-11-9)7-1-2-8(15-7)10(13)14/h2-6H,1H3,(H,13,14);1-5H,(H,11,12)(H,13,14).
What are the key properties of 5-(2-methoxy-4-pyridinyl)thiophene-2-carboxylic acid;5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylic acid?
5-(2-methoxy-4-pyridinyl)thiophene-2-carboxylic acid;5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylic acid has a molecular weight of 456.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4-pyridinyl)thiophene-2-carboxylic acid;5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 142287272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).