sodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate

C16H14N3NaO4S2 — CID 56726083

IUPACsodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate
SMILESCc1nc2c(C(=O)[O-])nc(-c3cccs3)cc2n1C1CCS(=O)(=O)C1.[Na+]
InChIInChI=1S/C16H15N3O4S2.Na/c1-9-17-14-12(19(9)10-4-6-25(22,23)8-10)7-11(13-3-2-5-24-13)18-15(14)16(20)21;/h2-3,5,7,10H,4,6,8H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyCROQGPYBLHGSQG-UHFFFAOYSA-M
MW399.43 g/mol
LogP-1.80
Rot. Bonds3

About sodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate

sodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate (PubChem CID 56726083) has the molecular formula C16H14N3NaO4S2 and a molecular weight of 399.43 g/mol. Its IUPAC name is sodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namesodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate
PubChem CID56726083
Molecular FormulaC16H14N3NaO4S2
Molecular Weight399.43 g/mol
Exact Mass399.03
IUPAC Namesodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate
SMILESCc1nc2c(C(=O)[O-])nc(-c3cccs3)cc2n1C1CCS(=O)(=O)C1.[Na+]
InChIInChI=1S/C16H15N3O4S2.Na/c1-9-17-14-12(19(9)10-4-6-25(22,23)8-10)7-11(13-3-2-5-24-13)18-15(14)16(20)21;/h2-3,5,7,10H,4,6,8H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyCROQGPYBLHGSQG-UHFFFAOYSA-M
XLogP-1.80
TPSA104.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 5-1.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze sodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate?
The IUPAC name of sodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate (CID 56726083) is sodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate.
What is the SMILES notation for sodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate?
The canonical SMILES for sodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate is Cc1nc2c(C(=O)[O-])nc(-c3cccs3)cc2n1C1CCS(=O)(=O)C1.[Na+].
What is the InChIKey of sodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate?
The InChIKey is CROQGPYBLHGSQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15N3O4S2.Na/c1-9-17-14-12(19(9)10-4-6-25(22,23)8-10)7-11(13-3-2-5-24-13)18-15(14)16(20)21;/h2-3,5,7,10H,4,6,8H2,1H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate?
sodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate has a molecular weight of 399.43 g/mol, XLogP of -1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(1,1-dioxothiolan-3-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxylate is sourced from PubChem (CID 56726083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).