thiophen-2-ylmethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate

C12H13N3O2S — CID 79342640

IUPACthiophen-2-ylmethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESO=C(OCc1cccs1)C1Cc2nc[nH]c2CN1
InChIInChI=1S/C12H13N3O2S/c16-12(17-6-8-2-1-3-18-8)10-4-9-11(5-13-10)15-7-14-9/h1-3,7,10,13H,4-6H2,(H,14,15)
InChIKeyAPIWEKMXUFDKNA-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.23
Rot. Bonds3

About thiophen-2-ylmethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate

thiophen-2-ylmethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 79342640) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is thiophen-2-ylmethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID79342640
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Namethiophen-2-ylmethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESO=C(OCc1cccs1)C1Cc2nc[nH]c2CN1
InChIInChI=1S/C12H13N3O2S/c16-12(17-6-8-2-1-3-18-8)10-4-9-11(5-13-10)15-7-14-9/h1-3,7,10,13H,4-6H2,(H,14,15)
InChIKeyAPIWEKMXUFDKNA-UHFFFAOYSA-N
XLogP1.23
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of thiophen-2-ylmethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate (CID 79342640) is thiophen-2-ylmethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for thiophen-2-ylmethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for thiophen-2-ylmethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate is O=C(OCc1cccs1)C1Cc2nc[nH]c2CN1.
What is the InChIKey of thiophen-2-ylmethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is APIWEKMXUFDKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-12(17-6-8-2-1-3-18-8)10-4-9-11(5-13-10)15-7-14-9/h1-3,7,10,13H,4-6H2,(H,14,15).
What are the key properties of thiophen-2-ylmethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate?
thiophen-2-ylmethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 79342640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).