(5S)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide

C8H10N2O2S2 — CID 54339423

IUPAC(5S)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide
SMILESCCSC1=C(C(N)=O)N2C(=O)C[C@@H]2S1
InChIInChI=1S/C8H10N2O2S2/c1-2-13-8-6(7(9)12)10-4(11)3-5(10)14-8/h5H,2-3H2,1H3,(H2,9,12)/t5-/m0/s1
InChIKeyTXWJPMMNEFCTMX-YFKPBYRVSA-N
MW230.31 g/mol
LogP0.70
Rot. Bonds3

About (5S)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide

(5S)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide (PubChem CID 54339423) has the molecular formula C8H10N2O2S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (5S)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide.

Molecular Properties

Compound Name(5S)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide
PubChem CID54339423
Molecular FormulaC8H10N2O2S2
Molecular Weight230.31 g/mol
Exact Mass230.02
IUPAC Name(5S)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide
SMILESCCSC1=C(C(N)=O)N2C(=O)C[C@@H]2S1
InChIInChI=1S/C8H10N2O2S2/c1-2-13-8-6(7(9)12)10-4(11)3-5(10)14-8/h5H,2-3H2,1H3,(H2,9,12)/t5-/m0/s1
InChIKeyTXWJPMMNEFCTMX-YFKPBYRVSA-N
XLogP0.70
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide?
The IUPAC name of (5S)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide (CID 54339423) is (5S)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide.
What is the SMILES notation for (5S)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide?
The canonical SMILES for (5S)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide is CCSC1=C(C(N)=O)N2C(=O)C[C@@H]2S1.
What is the InChIKey of (5S)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide?
The InChIKey is TXWJPMMNEFCTMX-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H10N2O2S2/c1-2-13-8-6(7(9)12)10-4(11)3-5(10)14-8/h5H,2-3H2,1H3,(H2,9,12)/t5-/m0/s1.
What are the key properties of (5S)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide?
(5S)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide has a molecular weight of 230.31 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide is sourced from PubChem (CID 54339423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).