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

C14H21N3O4S — CID 118739093

IUPACethyl 5-cyclopropylsulfonyl-1-ethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)C2CC2)Cc2ncn(CC)c21
InChIInChI=1S/C14H21N3O4S/c1-3-16-9-15-12-8-17(22(19,20)10-5-6-10)7-11(13(12)16)14(18)21-4-2/h9-11H,3-8H2,1-2H3
InChIKeyPGDFZRDGUXRBSU-UHFFFAOYSA-N
MW327.41 g/mol
LogP0.86
Rot. Bonds5

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

ethyl 5-cyclopropylsulfonyl-1-ethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate (PubChem CID 118739093) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is ethyl 5-cyclopropylsulfonyl-1-ethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropylsulfonyl-1-ethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate
PubChem CID118739093
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Nameethyl 5-cyclopropylsulfonyl-1-ethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)C2CC2)Cc2ncn(CC)c21
InChIInChI=1S/C14H21N3O4S/c1-3-16-9-15-12-8-17(22(19,20)10-5-6-10)7-11(13(12)16)14(18)21-4-2/h9-11H,3-8H2,1-2H3
InChIKeyPGDFZRDGUXRBSU-UHFFFAOYSA-N
XLogP0.86
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropylsulfonyl-1-ethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate?
The IUPAC name of ethyl 5-cyclopropylsulfonyl-1-ethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate (CID 118739093) is ethyl 5-cyclopropylsulfonyl-1-ethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropylsulfonyl-1-ethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate?
The canonical SMILES for ethyl 5-cyclopropylsulfonyl-1-ethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate is CCOC(=O)C1CN(S(=O)(=O)C2CC2)Cc2ncn(CC)c21.
What is the InChIKey of ethyl 5-cyclopropylsulfonyl-1-ethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate?
The InChIKey is PGDFZRDGUXRBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-3-16-9-15-12-8-17(22(19,20)10-5-6-10)7-11(13(12)16)14(18)21-4-2/h9-11H,3-8H2,1-2H3.
What are the key properties of ethyl 5-cyclopropylsulfonyl-1-ethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate?
ethyl 5-cyclopropylsulfonyl-1-ethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropylsulfonyl-1-ethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxylate is sourced from PubChem (CID 118739093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).