5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide

C15H21NO3S — CID 91759619

IUPAC5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide
SMILESCCc1ccc(C(=O)N[C@@H]2[C@@H](COC)[C@H]3OCC[C@@H]23)s1
InChIInChI=1S/C15H21NO3S/c1-3-9-4-5-12(20-9)15(17)16-13-10-6-7-19-14(10)11(13)8-18-2/h4-5,10-11,13-14H,3,6-8H2,1-2H3,(H,16,17)/t10-,11+,13-,14-/m0/s1
InChIKeyKNBBPMHRYOFQGF-XCCSTKFXSA-N
MW295.40 g/mol
LogP2.09
Rot. Bonds5

About 5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide

5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide (PubChem CID 91759619) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide
PubChem CID91759619
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide
SMILESCCc1ccc(C(=O)N[C@@H]2[C@@H](COC)[C@H]3OCC[C@@H]23)s1
InChIInChI=1S/C15H21NO3S/c1-3-9-4-5-12(20-9)15(17)16-13-10-6-7-19-14(10)11(13)8-18-2/h4-5,10-11,13-14H,3,6-8H2,1-2H3,(H,16,17)/t10-,11+,13-,14-/m0/s1
InChIKeyKNBBPMHRYOFQGF-XCCSTKFXSA-N
XLogP2.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide?
The IUPAC name of 5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide (CID 91759619) is 5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide is CCc1ccc(C(=O)N[C@@H]2[C@@H](COC)[C@H]3OCC[C@@H]23)s1.
What is the InChIKey of 5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide?
The InChIKey is KNBBPMHRYOFQGF-XCCSTKFXSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-9-4-5-12(20-9)15(17)16-13-10-6-7-19-14(10)11(13)8-18-2/h4-5,10-11,13-14H,3,6-8H2,1-2H3,(H,16,17)/t10-,11+,13-,14-/m0/s1.
What are the key properties of 5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide?
5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide has a molecular weight of 295.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91759619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).