2-(3,5-dimethylthiophen-2-yl)sulfonyl-7-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one

C12H16N2O4S2 — CID 154801834

IUPAC2-(3,5-dimethylthiophen-2-yl)sulfonyl-7-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
SMILESCc1cc(C)c(S(=O)(=O)N2CC3(CN(C)C(=O)O3)C2)s1
InChIInChI=1S/C12H16N2O4S2/c1-8-4-9(2)19-10(8)20(16,17)14-6-12(7-14)5-13(3)11(15)18-12/h4H,5-7H2,1-3H3
InChIKeyGKLYCVJCYYVZCO-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.19
Rot. Bonds2

About 2-(3,5-dimethylthiophen-2-yl)sulfonyl-7-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one

2-(3,5-dimethylthiophen-2-yl)sulfonyl-7-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 154801834) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-(3,5-dimethylthiophen-2-yl)sulfonyl-7-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-(3,5-dimethylthiophen-2-yl)sulfonyl-7-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
PubChem CID154801834
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name2-(3,5-dimethylthiophen-2-yl)sulfonyl-7-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
SMILESCc1cc(C)c(S(=O)(=O)N2CC3(CN(C)C(=O)O3)C2)s1
InChIInChI=1S/C12H16N2O4S2/c1-8-4-9(2)19-10(8)20(16,17)14-6-12(7-14)5-13(3)11(15)18-12/h4H,5-7H2,1-3H3
InChIKeyGKLYCVJCYYVZCO-UHFFFAOYSA-N
XLogP1.19
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylthiophen-2-yl)sulfonyl-7-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-(3,5-dimethylthiophen-2-yl)sulfonyl-7-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one (CID 154801834) is 2-(3,5-dimethylthiophen-2-yl)sulfonyl-7-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-(3,5-dimethylthiophen-2-yl)sulfonyl-7-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-(3,5-dimethylthiophen-2-yl)sulfonyl-7-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one is Cc1cc(C)c(S(=O)(=O)N2CC3(CN(C)C(=O)O3)C2)s1.
What is the InChIKey of 2-(3,5-dimethylthiophen-2-yl)sulfonyl-7-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is GKLYCVJCYYVZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-8-4-9(2)19-10(8)20(16,17)14-6-12(7-14)5-13(3)11(15)18-12/h4H,5-7H2,1-3H3.
What are the key properties of 2-(3,5-dimethylthiophen-2-yl)sulfonyl-7-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
2-(3,5-dimethylthiophen-2-yl)sulfonyl-7-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 316.40 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylthiophen-2-yl)sulfonyl-7-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 154801834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).