ethyl 1-ethyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate

C12H19N3O4S — CID 118739103

IUPACethyl 1-ethyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate
SMILESCCOC(=O)C1CN(S(C)(=O)=O)Cc2ncn(CC)c21
InChIInChI=1S/C12H19N3O4S/c1-4-14-8-13-10-7-15(20(3,17)18)6-9(11(10)14)12(16)19-5-2/h8-9H,4-7H2,1-3H3
InChIKeyUFQAYVSCWNXHFC-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.32
Rot. Bonds4

About ethyl 1-ethyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate

ethyl 1-ethyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate (PubChem CID 118739103) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethyl 1-ethyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate
PubChem CID118739103
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Nameethyl 1-ethyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate
SMILESCCOC(=O)C1CN(S(C)(=O)=O)Cc2ncn(CC)c21
InChIInChI=1S/C12H19N3O4S/c1-4-14-8-13-10-7-15(20(3,17)18)6-9(11(10)14)12(16)19-5-2/h8-9H,4-7H2,1-3H3
InChIKeyUFQAYVSCWNXHFC-UHFFFAOYSA-N
XLogP0.32
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate?
The IUPAC name of ethyl 1-ethyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate (CID 118739103) is ethyl 1-ethyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate?
The canonical SMILES for ethyl 1-ethyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate is CCOC(=O)C1CN(S(C)(=O)=O)Cc2ncn(CC)c21.
What is the InChIKey of ethyl 1-ethyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate?
The InChIKey is UFQAYVSCWNXHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-4-14-8-13-10-7-15(20(3,17)18)6-9(11(10)14)12(16)19-5-2/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 1-ethyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate?
ethyl 1-ethyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate is sourced from PubChem (CID 118739103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).