(5S)-3-(3-aminopropyl)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

C10H16N2OS — CID 56618040

IUPAC(5S)-3-(3-aminopropyl)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCCC1C(=O)N2C=C(CCCN)S[C@@H]12
InChIInChI=1S/C10H16N2OS/c1-2-8-9(13)12-6-7(4-3-5-11)14-10(8)12/h6,8,10H,2-5,11H2,1H3/t8?,10-/m0/s1
InChIKeyMHONXUMFGVDTBO-HTLJXXAVSA-N
MW212.32 g/mol
LogP1.51
Rot. Bonds4

About (5S)-3-(3-aminopropyl)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

(5S)-3-(3-aminopropyl)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 56618040) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is (5S)-3-(3-aminopropyl)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(5S)-3-(3-aminopropyl)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID56618040
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name(5S)-3-(3-aminopropyl)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCCC1C(=O)N2C=C(CCCN)S[C@@H]12
InChIInChI=1S/C10H16N2OS/c1-2-8-9(13)12-6-7(4-3-5-11)14-10(8)12/h6,8,10H,2-5,11H2,1H3/t8?,10-/m0/s1
InChIKeyMHONXUMFGVDTBO-HTLJXXAVSA-N
XLogP1.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3-aminopropyl)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (5S)-3-(3-aminopropyl)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 56618040) is (5S)-3-(3-aminopropyl)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (5S)-3-(3-aminopropyl)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (5S)-3-(3-aminopropyl)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is CCC1C(=O)N2C=C(CCCN)S[C@@H]12.
What is the InChIKey of (5S)-3-(3-aminopropyl)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is MHONXUMFGVDTBO-HTLJXXAVSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-2-8-9(13)12-6-7(4-3-5-11)14-10(8)12/h6,8,10H,2-5,11H2,1H3/t8?,10-/m0/s1.
What are the key properties of (5S)-3-(3-aminopropyl)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
(5S)-3-(3-aminopropyl)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 212.32 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3-aminopropyl)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 56618040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).