acetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

C14H16N2O5S — CID 155937893

IUPACacetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCC(=O)O.CC(=O)c1ccc(C(=O)N2C[C@@H]3C[C@H]2C(=O)N3)s1
InChIInChI=1S/C12H12N2O3S.C2H4O2/c1-6(15)9-2-3-10(18-9)12(17)14-5-7-4-8(14)11(16)13-7;1-2(3)4/h2-3,7-8H,4-5H2,1H3,(H,13,16);1H3,(H,3,4)/t7-,8-;/m0./s1
InChIKeyLXDDXNSPTBLAHW-WSZWBAFRSA-N
MW324.36 g/mol
LogP0.75
Rot. Bonds2

About acetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

acetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 155937893) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is acetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Nameacetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID155937893
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Nameacetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCC(=O)O.CC(=O)c1ccc(C(=O)N2C[C@@H]3C[C@H]2C(=O)N3)s1
InChIInChI=1S/C12H12N2O3S.C2H4O2/c1-6(15)9-2-3-10(18-9)12(17)14-5-7-4-8(14)11(16)13-7;1-2(3)4/h2-3,7-8H,4-5H2,1H3,(H,13,16);1H3,(H,3,4)/t7-,8-;/m0./s1
InChIKeyLXDDXNSPTBLAHW-WSZWBAFRSA-N
XLogP0.75
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of acetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 155937893) is acetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for acetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for acetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is CC(=O)O.CC(=O)c1ccc(C(=O)N2C[C@@H]3C[C@H]2C(=O)N3)s1.
What is the InChIKey of acetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is LXDDXNSPTBLAHW-WSZWBAFRSA-N. The full InChI is InChI=1S/C12H12N2O3S.C2H4O2/c1-6(15)9-2-3-10(18-9)12(17)14-5-7-4-8(14)11(16)13-7;1-2(3)4/h2-3,7-8H,4-5H2,1H3,(H,13,16);1H3,(H,3,4)/t7-,8-;/m0./s1.
What are the key properties of acetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
acetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 324.36 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1S,4S)-5-(5-acetylthiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 155937893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).