prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C13H17NO4S2 — CID 70431260

IUPACprop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(SCC)S[C@@H]2[C@H](C(C)O)C(=O)N12
InChIInChI=1S/C13H17NO4S2/c1-4-6-18-12(17)9-13(19-5-2)20-11-8(7(3)15)10(16)14(9)11/h4,7-8,11,15H,1,5-6H2,2-3H3/t7?,8-,11-/m1/s1
InChIKeyJVZNBVMEURPAFR-XLQYWTITSA-N
MW315.42 g/mol
LogP1.55
Rot. Bonds6

About prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70431260) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70431260
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Nameprop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(SCC)S[C@@H]2[C@H](C(C)O)C(=O)N12
InChIInChI=1S/C13H17NO4S2/c1-4-6-18-12(17)9-13(19-5-2)20-11-8(7(3)15)10(16)14(9)11/h4,7-8,11,15H,1,5-6H2,2-3H3/t7?,8-,11-/m1/s1
InChIKeyJVZNBVMEURPAFR-XLQYWTITSA-N
XLogP1.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70431260) is prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(SCC)S[C@@H]2[C@H](C(C)O)C(=O)N12.
What is the InChIKey of prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is JVZNBVMEURPAFR-XLQYWTITSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-4-6-18-12(17)9-13(19-5-2)20-11-8(7(3)15)10(16)14(9)11/h4,7-8,11,15H,1,5-6H2,2-3H3/t7?,8-,11-/m1/s1.
What are the key properties of prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70431260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).