(5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H20N2O4S2 — CID 56626468

IUPAC(5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCSC(C)[C@H]1C(=O)N2C(C(=O)O)=C(SC=CNC(C)=O)C[C@H]12
InChIInChI=1S/C15H20N2O4S2/c1-4-22-8(2)12-10-7-11(23-6-5-16-9(3)18)13(15(20)21)17(10)14(12)19/h5-6,8,10,12H,4,7H2,1-3H3,(H,16,18)(H,20,21)/t8?,10-,12-/m1/s1
InChIKeyVDWXEWPZZCYBNZ-JAKHEFHJSA-N
MW356.47 g/mol
LogP2.00
Rot. Bonds7

About (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 56626468) has the molecular formula C15H20N2O4S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID56626468
Molecular FormulaC15H20N2O4S2
Molecular Weight356.47 g/mol
Exact Mass356.09
IUPAC Name(5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCSC(C)[C@H]1C(=O)N2C(C(=O)O)=C(SC=CNC(C)=O)C[C@H]12
InChIInChI=1S/C15H20N2O4S2/c1-4-22-8(2)12-10-7-11(23-6-5-16-9(3)18)13(15(20)21)17(10)14(12)19/h5-6,8,10,12H,4,7H2,1-3H3,(H,16,18)(H,20,21)/t8?,10-,12-/m1/s1
InChIKeyVDWXEWPZZCYBNZ-JAKHEFHJSA-N
XLogP2.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

sodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 159147437
(5R,6R)-3-[(Z)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70532448
(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11723026
(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-aminoethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70508802
(5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173425081
(5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88738500
(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 12834806
(5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-[4,5-bis(methoxycarbonyl)triazol-1-yl]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70555222
(5R,6R)-3-(2-carboxyethenylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54558517
(4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[1-(2-methoxy-2-oxoethyl)sulfanylethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54323986
sodium (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88738499
3-(3-aminobut-1-enylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70520207

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 56626468) is (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCSC(C)[C@H]1C(=O)N2C(C(=O)O)=C(SC=CNC(C)=O)C[C@H]12.
What is the InChIKey of (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is VDWXEWPZZCYBNZ-JAKHEFHJSA-N. The full InChI is InChI=1S/C15H20N2O4S2/c1-4-22-8(2)12-10-7-11(23-6-5-16-9(3)18)13(15(20)21)17(10)14(12)19/h5-6,8,10,12H,4,7H2,1-3H3,(H,16,18)(H,20,21)/t8?,10-,12-/m1/s1.
What are the key properties of (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 356.47 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 56626468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).