5-[2-(1,1-dioxothian-4-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

C14H19N3O5S — CID 72870790

IUPAC5-[2-(1,1-dioxothian-4-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)C1Cc2nc[nH]c2CN1C(=O)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H19N3O5S/c18-13(5-9-1-3-23(21,22)4-2-9)17-7-11-10(15-8-16-11)6-12(17)14(19)20/h8-9,12H,1-7H2,(H,15,16)(H,19,20)
InChIKeyKZLIYCZISITLBB-UHFFFAOYSA-N
MW341.39 g/mol
LogP-0.04
Rot. Bonds3

About 5-[2-(1,1-dioxothian-4-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

5-[2-(1,1-dioxothian-4-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 72870790) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is 5-[2-(1,1-dioxothian-4-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1,1-dioxothian-4-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID72870790
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name5-[2-(1,1-dioxothian-4-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)C1Cc2nc[nH]c2CN1C(=O)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H19N3O5S/c18-13(5-9-1-3-23(21,22)4-2-9)17-7-11-10(15-8-16-11)6-12(17)14(19)20/h8-9,12H,1-7H2,(H,15,16)(H,19,20)
InChIKeyKZLIYCZISITLBB-UHFFFAOYSA-N
XLogP-0.04
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,1-dioxothian-4-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 5-[2-(1,1-dioxothian-4-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 72870790) is 5-[2-(1,1-dioxothian-4-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 5-[2-(1,1-dioxothian-4-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 5-[2-(1,1-dioxothian-4-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)C1Cc2nc[nH]c2CN1C(=O)CC1CCS(=O)(=O)CC1.
What is the InChIKey of 5-[2-(1,1-dioxothian-4-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is KZLIYCZISITLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5S/c18-13(5-9-1-3-23(21,22)4-2-9)17-7-11-10(15-8-16-11)6-12(17)14(19)20/h8-9,12H,1-7H2,(H,15,16)(H,19,20).
What are the key properties of 5-[2-(1,1-dioxothian-4-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
5-[2-(1,1-dioxothian-4-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,1-dioxothian-4-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 72870790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).