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

C14H19NO5S2 — CID 153319325

IUPACprop-2-enyl (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfinyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(S(=O)CCC)S[C@H]2[C@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C14H19NO5S2/c1-4-6-20-13(18)10-14(22(19)7-5-2)21-12-9(8(3)16)11(17)15(10)12/h4,8-9,12,16H,1,5-7H2,2-3H3/t8-,9-,12+,22?/m1/s1
InChIKeyBRIIWBJDSCVWGF-KTOSUYBVSA-N
MW345.44 g/mol
LogP0.96
Rot. Bonds7

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

prop-2-enyl (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfinyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 153319325) has the molecular formula C14H19NO5S2 and a molecular weight of 345.44 g/mol. Its IUPAC name is prop-2-enyl (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfinyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfinyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID153319325
Molecular FormulaC14H19NO5S2
Molecular Weight345.44 g/mol
Exact Mass345.07
IUPAC Nameprop-2-enyl (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfinyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(S(=O)CCC)S[C@H]2[C@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C14H19NO5S2/c1-4-6-20-13(18)10-14(22(19)7-5-2)21-12-9(8(3)16)11(17)15(10)12/h4,8-9,12,16H,1,5-7H2,2-3H3/t8-,9-,12+,22?/m1/s1
InChIKeyBRIIWBJDSCVWGF-KTOSUYBVSA-N
XLogP0.96
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfinyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfinyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 153319325) is prop-2-enyl (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfinyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfinyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfinyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(S(=O)CCC)S[C@H]2[C@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of prop-2-enyl (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfinyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is BRIIWBJDSCVWGF-KTOSUYBVSA-N. The full InChI is InChI=1S/C14H19NO5S2/c1-4-6-20-13(18)10-14(22(19)7-5-2)21-12-9(8(3)16)11(17)15(10)12/h4,8-9,12,16H,1,5-7H2,2-3H3/t8-,9-,12+,22?/m1/s1.
What are the key properties of prop-2-enyl (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfinyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfinyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfinyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 153319325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).