thiophen-2-ylmethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

C12H13N3O2S — CID 20803062

IUPACthiophen-2-ylmethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESO=C(OCc1cccs1)N1CCc2nc[nH]c2C1
InChIInChI=1S/C12H13N3O2S/c16-12(17-7-9-2-1-5-18-9)15-4-3-10-11(6-15)14-8-13-10/h1-2,5,8H,3-4,6-7H2,(H,13,14)
InChIKeyTYTNDGLIGCSASR-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.17
Rot. Bonds2

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

thiophen-2-ylmethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 20803062) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is thiophen-2-ylmethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
PubChem CID20803062
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Namethiophen-2-ylmethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESO=C(OCc1cccs1)N1CCc2nc[nH]c2C1
InChIInChI=1S/C12H13N3O2S/c16-12(17-7-9-2-1-5-18-9)15-4-3-10-11(6-15)14-8-13-10/h1-2,5,8H,3-4,6-7H2,(H,13,14)
InChIKeyTYTNDGLIGCSASR-UHFFFAOYSA-N
XLogP2.17
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of thiophen-2-ylmethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (CID 20803062) is thiophen-2-ylmethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for thiophen-2-ylmethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for thiophen-2-ylmethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is O=C(OCc1cccs1)N1CCc2nc[nH]c2C1.
What is the InChIKey of thiophen-2-ylmethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is TYTNDGLIGCSASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-12(17-7-9-2-1-5-18-9)15-4-3-10-11(6-15)14-8-13-10/h1-2,5,8H,3-4,6-7H2,(H,13,14).
What are the key properties of thiophen-2-ylmethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
thiophen-2-ylmethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 20803062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).