O-[(4-nitrophenyl)methyl] (5R,6S)-3-ethyl-7-oxo-6-[(1R)-1-pentylsilyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate

C22H30N2O5S2Si — CID 150281166

IUPACO-[(4-nitrophenyl)methyl] (5R,6S)-3-ethyl-7-oxo-6-[(1R)-1-pentylsilyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
SMILESCCCCC[SiH2]O[C@H](C)[C@H]1C(=O)N2C(C(=S)OCc3ccc([N+](=O)[O-])cc3)=C(CC)S[C@H]12
InChIInChI=1S/C22H30N2O5S2Si/c1-4-6-7-12-32-29-14(3)18-20(25)23-19(17(5-2)31-21(18)23)22(30)28-13-15-8-10-16(11-9-15)24(26)27/h8-11,14,18,21H,4-7,12-13,32H2,1-3H3/t14-,18+,21-/m1/s1
InChIKeyGFPMKPZCSNHRDO-YMTYPPQLSA-N
MW494.71 g/mol
LogP4.69
Rot. Bonds12

About O-[(4-nitrophenyl)methyl] (5R,6S)-3-ethyl-7-oxo-6-[(1R)-1-pentylsilyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate

O-[(4-nitrophenyl)methyl] (5R,6S)-3-ethyl-7-oxo-6-[(1R)-1-pentylsilyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate (PubChem CID 150281166) has the molecular formula C22H30N2O5S2Si and a molecular weight of 494.71 g/mol. Its IUPAC name is O-[(4-nitrophenyl)methyl] (5R,6S)-3-ethyl-7-oxo-6-[(1R)-1-pentylsilyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate.

Molecular Properties

Compound NameO-[(4-nitrophenyl)methyl] (5R,6S)-3-ethyl-7-oxo-6-[(1R)-1-pentylsilyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
PubChem CID150281166
Molecular FormulaC22H30N2O5S2Si
Molecular Weight494.71 g/mol
Exact Mass494.14
IUPAC NameO-[(4-nitrophenyl)methyl] (5R,6S)-3-ethyl-7-oxo-6-[(1R)-1-pentylsilyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
SMILESCCCCC[SiH2]O[C@H](C)[C@H]1C(=O)N2C(C(=S)OCc3ccc([N+](=O)[O-])cc3)=C(CC)S[C@H]12
InChIInChI=1S/C22H30N2O5S2Si/c1-4-6-7-12-32-29-14(3)18-20(25)23-19(17(5-2)31-21(18)23)22(30)28-13-15-8-10-16(11-9-15)24(26)27/h8-11,14,18,21H,4-7,12-13,32H2,1-3H3/t14-,18+,21-/m1/s1
InChIKeyGFPMKPZCSNHRDO-YMTYPPQLSA-N
XLogP4.69
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.71
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

O-[(4-nitrophenyl)methyl] (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 139885432
(5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154413793
(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-carboxylic acid
CID 56617951
benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70507877
(5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70491164
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 (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22827923
(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
benzyl (6R,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70506763
(4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 151037664
(4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54134690
(4-nitrophenyl)methyl hexadecanoate
CID 14440564

Frequently Asked Questions

What is the IUPAC name of O-[(4-nitrophenyl)methyl] (5R,6S)-3-ethyl-7-oxo-6-[(1R)-1-pentylsilyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate?
The IUPAC name of O-[(4-nitrophenyl)methyl] (5R,6S)-3-ethyl-7-oxo-6-[(1R)-1-pentylsilyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate (CID 150281166) is O-[(4-nitrophenyl)methyl] (5R,6S)-3-ethyl-7-oxo-6-[(1R)-1-pentylsilyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate.
What is the SMILES notation for O-[(4-nitrophenyl)methyl] (5R,6S)-3-ethyl-7-oxo-6-[(1R)-1-pentylsilyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate?
The canonical SMILES for O-[(4-nitrophenyl)methyl] (5R,6S)-3-ethyl-7-oxo-6-[(1R)-1-pentylsilyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate is CCCCC[SiH2]O[C@H](C)[C@H]1C(=O)N2C(C(=S)OCc3ccc([N+](=O)[O-])cc3)=C(CC)S[C@H]12.
What is the InChIKey of O-[(4-nitrophenyl)methyl] (5R,6S)-3-ethyl-7-oxo-6-[(1R)-1-pentylsilyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate?
The InChIKey is GFPMKPZCSNHRDO-YMTYPPQLSA-N. The full InChI is InChI=1S/C22H30N2O5S2Si/c1-4-6-7-12-32-29-14(3)18-20(25)23-19(17(5-2)31-21(18)23)22(30)28-13-15-8-10-16(11-9-15)24(26)27/h8-11,14,18,21H,4-7,12-13,32H2,1-3H3/t14-,18+,21-/m1/s1.
What are the key properties of O-[(4-nitrophenyl)methyl] (5R,6S)-3-ethyl-7-oxo-6-[(1R)-1-pentylsilyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate?
O-[(4-nitrophenyl)methyl] (5R,6S)-3-ethyl-7-oxo-6-[(1R)-1-pentylsilyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate has a molecular weight of 494.71 g/mol, XLogP of 4.69, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(4-nitrophenyl)methyl] (5R,6S)-3-ethyl-7-oxo-6-[(1R)-1-pentylsilyloxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate is sourced from PubChem (CID 150281166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).