sodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C15H19N2NaO4S2 — CID 159147437

IUPACsodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCSC(C)[C@H]1C(=O)N2C(C(=O)[O-])=C(S/C=C/NC(C)=O)C[C@H]12.[Na+]
InChIInChI=1S/C15H20N2O4S2.Na/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);/q;+1/p-1/b6-5+;/t8?,10-,12-;/m1./s1
InChIKeyKIWAKGOGXNNCGQ-AEZQVBGJSA-M
MW378.45 g/mol
LogP-2.34
Rot. Bonds7

About sodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 159147437) has the molecular formula C15H19N2NaO4S2 and a molecular weight of 378.45 g/mol. Its IUPAC name is sodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID159147437
Molecular FormulaC15H19N2NaO4S2
Molecular Weight378.45 g/mol
Exact Mass378.07
IUPAC Namesodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCSC(C)[C@H]1C(=O)N2C(C(=O)[O-])=C(S/C=C/NC(C)=O)C[C@H]12.[Na+]
InChIInChI=1S/C15H20N2O4S2.Na/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);/q;+1/p-1/b6-5+;/t8?,10-,12-;/m1./s1
InChIKeyKIWAKGOGXNNCGQ-AEZQVBGJSA-M
XLogP-2.34
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 5-2.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56626468
(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
sodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23670496
(5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173425081
(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
(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,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
(4-nitrophenyl)methyl (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 12849729
(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
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

Frequently Asked Questions

What is the IUPAC name of sodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 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) is sodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCSC(C)[C@H]1C(=O)N2C(C(=O)[O-])=C(S/C=C/NC(C)=O)C[C@H]12.[Na+].
What is the InChIKey of sodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is KIWAKGOGXNNCGQ-AEZQVBGJSA-M. The full InChI is InChI=1S/C15H20N2O4S2.Na/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);/q;+1/p-1/b6-5+;/t8?,10-,12-;/m1./s1.
What are the key properties of sodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 378.45 g/mol, XLogP of -2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 159147437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).