3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide

C18H23NO3S — CID 20910725

IUPAC3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NCCc2cccs2)C2(CCCCCC2)OC1=O
InChIInChI=1S/C18H23NO3S/c1-13-15(16(20)19-11-8-14-7-6-12-23-14)18(22-17(13)21)9-4-2-3-5-10-18/h6-7,12H,2-5,8-11H2,1H3,(H,19,20)
InChIKeyBPPMBEYYEZGSET-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.37
Rot. Bonds4

About 3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide

3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide (PubChem CID 20910725) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
PubChem CID20910725
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NCCc2cccs2)C2(CCCCCC2)OC1=O
InChIInChI=1S/C18H23NO3S/c1-13-15(16(20)19-11-8-14-7-6-12-23-14)18(22-17(13)21)9-4-2-3-5-10-18/h6-7,12H,2-5,8-11H2,1H3,(H,19,20)
InChIKeyBPPMBEYYEZGSET-UHFFFAOYSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 20910721
3-methyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861441
N-[3-(4-ethylpiperazin-1-yl)propyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20910742
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20937158
N-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861378
N-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861450
1-(2-thiophen-2-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61191882
N-[2-(cyclohexen-1-yl)ethyl]-8-ethyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20906666
8-ethylsulfonyl-3-methyl-2-oxo-N-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50789876
3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861366
8-acetyl-3-methyl-2-oxo-N-propyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 46275292
N-[2-(4-ethoxyphenyl)ethyl]-3,8-dimethyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 6622238

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The IUPAC name of 3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide (CID 20910725) is 3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide.
What is the SMILES notation for 3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The canonical SMILES for 3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide is CC1=C(C(=O)NCCc2cccs2)C2(CCCCCC2)OC1=O.
What is the InChIKey of 3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The InChIKey is BPPMBEYYEZGSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-13-15(16(20)19-11-8-14-7-6-12-23-14)18(22-17(13)21)9-4-2-3-5-10-18/h6-7,12H,2-5,8-11H2,1H3,(H,19,20).
What are the key properties of 3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide has a molecular weight of 333.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide is sourced from PubChem (CID 20910725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).