5-(5-methylthiophen-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine

C12H18N2S — CID 70916934

IUPAC5-(5-methylthiophen-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(C2CNC3NCCC3C2)s1
InChIInChI=1S/C12H18N2S/c1-8-2-3-11(15-8)10-6-9-4-5-13-12(9)14-7-10/h2-3,9-10,12-14H,4-7H2,1H3
InChIKeyCSLMWYCQVQNXHJ-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.07
Rot. Bonds1

About 5-(5-methylthiophen-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine

5-(5-methylthiophen-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 70916934) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 5-(5-methylthiophen-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(5-methylthiophen-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
PubChem CID70916934
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name5-(5-methylthiophen-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(C2CNC3NCCC3C2)s1
InChIInChI=1S/C12H18N2S/c1-8-2-3-11(15-8)10-6-9-4-5-13-12(9)14-7-10/h2-3,9-10,12-14H,4-7H2,1H3
InChIKeyCSLMWYCQVQNXHJ-UHFFFAOYSA-N
XLogP2.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylthiophen-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(5-methylthiophen-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine (CID 70916934) is 5-(5-methylthiophen-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(5-methylthiophen-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(5-methylthiophen-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine is Cc1ccc(C2CNC3NCCC3C2)s1.
What is the InChIKey of 5-(5-methylthiophen-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is CSLMWYCQVQNXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-8-2-3-11(15-8)10-6-9-4-5-13-12(9)14-7-10/h2-3,9-10,12-14H,4-7H2,1H3.
What are the key properties of 5-(5-methylthiophen-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine?
5-(5-methylthiophen-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 222.36 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylthiophen-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 70916934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).