N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide

C16H23NO3S — CID 91768372

IUPACN-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide
SMILESCOC[C@@H]1[C@@H](NC(=O)c2csc(C(C)C)c2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C16H23NO3S/c1-9(2)13-6-10(8-21-13)16(18)17-14-11-4-5-20-15(11)12(14)7-19-3/h6,8-9,11-12,14-15H,4-5,7H2,1-3H3,(H,17,18)/t11-,12+,14-,15-/m0/s1
InChIKeyPCPQHSKKAJGUEM-NEBZKDRISA-N
MW309.43 g/mol
LogP2.65
Rot. Bonds5

About N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide

N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide (PubChem CID 91768372) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide
PubChem CID91768372
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide
SMILESCOC[C@@H]1[C@@H](NC(=O)c2csc(C(C)C)c2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C16H23NO3S/c1-9(2)13-6-10(8-21-13)16(18)17-14-11-4-5-20-15(11)12(14)7-19-3/h6,8-9,11-12,14-15H,4-5,7H2,1-3H3,(H,17,18)/t11-,12+,14-,15-/m0/s1
InChIKeyPCPQHSKKAJGUEM-NEBZKDRISA-N
XLogP2.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide?
The IUPAC name of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide (CID 91768372) is N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide.
What is the SMILES notation for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide?
The canonical SMILES for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide is COC[C@@H]1[C@@H](NC(=O)c2csc(C(C)C)c2)[C@@H]2CCO[C@H]12.
What is the InChIKey of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide?
The InChIKey is PCPQHSKKAJGUEM-NEBZKDRISA-N. The full InChI is InChI=1S/C16H23NO3S/c1-9(2)13-6-10(8-21-13)16(18)17-14-11-4-5-20-15(11)12(14)7-19-3/h6,8-9,11-12,14-15H,4-5,7H2,1-3H3,(H,17,18)/t11-,12+,14-,15-/m0/s1.
What are the key properties of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide?
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide has a molecular weight of 309.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide is sourced from PubChem (CID 91768372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).