5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

C14H13N3O5S — CID 118766761

IUPAC5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)C1Cc2nc[nH]c2CN1C(=O)c1scc2c1OCCO2
InChIInChI=1S/C14H13N3O5S/c18-13(12-11-10(5-23-12)21-1-2-22-11)17-4-8-7(15-6-16-8)3-9(17)14(19)20/h5-6,9H,1-4H2,(H,15,16)(H,19,20)
InChIKeyZQHRSQPZZUJFGE-UHFFFAOYSA-N
MW335.34 g/mol
LogP0.89
Rot. Bonds2

About 5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 118766761) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is 5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID118766761
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC Name5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)C1Cc2nc[nH]c2CN1C(=O)c1scc2c1OCCO2
InChIInChI=1S/C14H13N3O5S/c18-13(12-11-10(5-23-12)21-1-2-22-11)17-4-8-7(15-6-16-8)3-9(17)14(19)20/h5-6,9H,1-4H2,(H,15,16)(H,19,20)
InChIKeyZQHRSQPZZUJFGE-UHFFFAOYSA-N
XLogP0.89
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid with MolForge

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Related Compounds

(6S)-5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97281749
(6S)-5-(5-methyl-4-phenylthiophene-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97276996
5-(2-oxopropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 71162272
5-(3-methyl-1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 79343096
5-but-3-enoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 79344230
5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 79343321
(6R)-5-[6-(dimethylamino)pyridine-3-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97434426
(6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97275030
5-(azetidine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 79342390
5-(6-chloropyridine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 79344437
5-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 79344433
(6S)-5-(1-propan-2-ylpyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 125174270

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 118766761) is 5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)C1Cc2nc[nH]c2CN1C(=O)c1scc2c1OCCO2.
What is the InChIKey of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is ZQHRSQPZZUJFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5S/c18-13(12-11-10(5-23-12)21-1-2-22-11)17-4-8-7(15-6-16-8)3-9(17)14(19)20/h5-6,9H,1-4H2,(H,15,16)(H,19,20).
What are the key properties of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 335.34 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 118766761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).