7-ethyl-2-(N'-ethylcarbamimidoyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid

C13H15N3O3S — CID 57103908

IUPAC7-ethyl-2-(N'-ethylcarbamimidoyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCC/N=C(\N)c1cc2c(=O)c(C(=O)O)cn(CC)c2s1
InChIInChI=1S/C13H15N3O3S/c1-3-15-11(14)9-5-7-10(17)8(13(18)19)6-16(4-2)12(7)20-9/h5-6H,3-4H2,1-2H3,(H2,14,15)(H,18,19)
InChIKeyNIHWHEBRUNDRGV-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.51
Rot. Bonds4

About 7-ethyl-2-(N'-ethylcarbamimidoyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid

7-ethyl-2-(N'-ethylcarbamimidoyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid (PubChem CID 57103908) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 7-ethyl-2-(N'-ethylcarbamimidoyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name7-ethyl-2-(N'-ethylcarbamimidoyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
PubChem CID57103908
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name7-ethyl-2-(N'-ethylcarbamimidoyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCC/N=C(\N)c1cc2c(=O)c(C(=O)O)cn(CC)c2s1
InChIInChI=1S/C13H15N3O3S/c1-3-15-11(14)9-5-7-10(17)8(13(18)19)6-16(4-2)12(7)20-9/h5-6H,3-4H2,1-2H3,(H2,14,15)(H,18,19)
InChIKeyNIHWHEBRUNDRGV-UHFFFAOYSA-N
XLogP1.51
TPSA97.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

7-ethyl-2-methyl-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 3045247
2-(benzenecarboximidoyl)-7-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 57068291
2-[(4-ethoxyphenyl)iminomethyl]-7-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 14223944
6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane
CID 163541939
7-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 50877261
1-ethyl-5,6-dimethyl-4-oxopyridine-3-carboxylic acid
CID 142486641
5-ethyl-8-oxo-1H-imidazo[4,5-g]quinoline-7-carboxylic acid
CID 14494846
1-ethyl-7-[(E)-hydroxyiminomethyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135765348
1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 68795840
3,9-diethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid
CID 10446688
8-ethyl-5-oxo-2,3-dihydrothieno[3,2-g]quinoline-6-carboxylic acid
CID 16639598
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-(N'-ethylcarbamimidoyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 7-ethyl-2-(N'-ethylcarbamimidoyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid (CID 57103908) is 7-ethyl-2-(N'-ethylcarbamimidoyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 7-ethyl-2-(N'-ethylcarbamimidoyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 7-ethyl-2-(N'-ethylcarbamimidoyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid is CC/N=C(\N)c1cc2c(=O)c(C(=O)O)cn(CC)c2s1.
What is the InChIKey of 7-ethyl-2-(N'-ethylcarbamimidoyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is NIHWHEBRUNDRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-15-11(14)9-5-7-10(17)8(13(18)19)6-16(4-2)12(7)20-9/h5-6H,3-4H2,1-2H3,(H2,14,15)(H,18,19).
What are the key properties of 7-ethyl-2-(N'-ethylcarbamimidoyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
7-ethyl-2-(N'-ethylcarbamimidoyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 293.35 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-(N'-ethylcarbamimidoyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 57103908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).