(4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H18N2O6S2 — CID 22827923

IUPAC(4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H]([C@@H](C)O)C2S1
InChIInChI=1S/C17H18N2O6S2/c1-3-26-17-13(18-14(21)12(9(2)20)15(18)27-17)16(22)25-8-10-4-6-11(7-5-10)19(23)24/h4-7,9,12,15,20H,3,8H2,1-2H3/t9-,12+,15?/m1/s1
InChIKeyPEYPGXAFQSXZKI-SENKXPHVSA-N
MW410.47 g/mol
LogP2.47
Rot. Bonds7

About (4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 22827923) has the molecular formula C17H18N2O6S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID22827923
Molecular FormulaC17H18N2O6S2
Molecular Weight410.47 g/mol
Exact Mass410.06
IUPAC Name(4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H]([C@@H](C)O)C2S1
InChIInChI=1S/C17H18N2O6S2/c1-3-26-17-13(18-14(21)12(9(2)20)15(18)27-17)16(22)25-8-10-4-6-11(7-5-10)19(23)24/h4-7,9,12,15,20H,3,8H2,1-2H3/t9-,12+,15?/m1/s1
InChIKeyPEYPGXAFQSXZKI-SENKXPHVSA-N
XLogP2.47
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide
CID 10077731
prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13120877
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
(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 138675194
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601945
(4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57323430
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22839821
(4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70436097
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431130
benzyl (6S,7S)-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-3-propylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70507829
(4-nitrophenyl)methyl (4R,5S,6S)-3-benzylsulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11532870
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57246388

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 22827923) is (4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H]([C@@H](C)O)C2S1.
What is the InChIKey of (4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is PEYPGXAFQSXZKI-SENKXPHVSA-N. The full InChI is InChI=1S/C17H18N2O6S2/c1-3-26-17-13(18-14(21)12(9(2)20)15(18)27-17)16(22)25-8-10-4-6-11(7-5-10)19(23)24/h4-7,9,12,15,20H,3,8H2,1-2H3/t9-,12+,15?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 22827923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).