(2-methylthiophen-3-yl)-[(5S)-7-oxa-1-azaspiro[4.4]nonan-1-yl]methanone

C13H17NO2S — CID 164629418

IUPAC(2-methylthiophen-3-yl)-[(5S)-7-oxa-1-azaspiro[4.4]nonan-1-yl]methanone
SMILESCc1sccc1C(=O)N1CCC[C@@]12CCOC2
InChIInChI=1S/C13H17NO2S/c1-10-11(3-8-17-10)12(15)14-6-2-4-13(14)5-7-16-9-13/h3,8H,2,4-7,9H2,1H3/t13-/m0/s1
InChIKeyLAIPGMXXNOJBBY-ZDUSSCGKSA-N
MW251.35 g/mol
LogP2.45
Rot. Bonds1

About (2-methylthiophen-3-yl)-[(5S)-7-oxa-1-azaspiro[4.4]nonan-1-yl]methanone

(2-methylthiophen-3-yl)-[(5S)-7-oxa-1-azaspiro[4.4]nonan-1-yl]methanone (PubChem CID 164629418) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (2-methylthiophen-3-yl)-[(5S)-7-oxa-1-azaspiro[4.4]nonan-1-yl]methanone.

Molecular Properties

Compound Name(2-methylthiophen-3-yl)-[(5S)-7-oxa-1-azaspiro[4.4]nonan-1-yl]methanone
PubChem CID164629418
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(2-methylthiophen-3-yl)-[(5S)-7-oxa-1-azaspiro[4.4]nonan-1-yl]methanone
SMILESCc1sccc1C(=O)N1CCC[C@@]12CCOC2
InChIInChI=1S/C13H17NO2S/c1-10-11(3-8-17-10)12(15)14-6-2-4-13(14)5-7-16-9-13/h3,8H,2,4-7,9H2,1H3/t13-/m0/s1
InChIKeyLAIPGMXXNOJBBY-ZDUSSCGKSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methylthiophen-3-yl)-[(5S)-7-oxa-1-azaspiro[4.4]nonan-1-yl]methanone?
The IUPAC name of (2-methylthiophen-3-yl)-[(5S)-7-oxa-1-azaspiro[4.4]nonan-1-yl]methanone (CID 164629418) is (2-methylthiophen-3-yl)-[(5S)-7-oxa-1-azaspiro[4.4]nonan-1-yl]methanone.
What is the SMILES notation for (2-methylthiophen-3-yl)-[(5S)-7-oxa-1-azaspiro[4.4]nonan-1-yl]methanone?
The canonical SMILES for (2-methylthiophen-3-yl)-[(5S)-7-oxa-1-azaspiro[4.4]nonan-1-yl]methanone is Cc1sccc1C(=O)N1CCC[C@@]12CCOC2.
What is the InChIKey of (2-methylthiophen-3-yl)-[(5S)-7-oxa-1-azaspiro[4.4]nonan-1-yl]methanone?
The InChIKey is LAIPGMXXNOJBBY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10-11(3-8-17-10)12(15)14-6-2-4-13(14)5-7-16-9-13/h3,8H,2,4-7,9H2,1H3/t13-/m0/s1.
What are the key properties of (2-methylthiophen-3-yl)-[(5S)-7-oxa-1-azaspiro[4.4]nonan-1-yl]methanone?
(2-methylthiophen-3-yl)-[(5S)-7-oxa-1-azaspiro[4.4]nonan-1-yl]methanone has a molecular weight of 251.35 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylthiophen-3-yl)-[(5S)-7-oxa-1-azaspiro[4.4]nonan-1-yl]methanone is sourced from PubChem (CID 164629418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).