O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate

C18H29NO3S2Si — CID 139601889

IUPACO-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
SMILESC=CCOC(=S)C1=C(C)S[C@@H]2[C@H](C(C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C18H29NO3S2Si/c1-9-10-21-17(23)14-12(3)24-16-13(15(20)19(14)16)11(2)22-25(7,8)18(4,5)6/h9,11,13,16H,1,10H2,2-8H3/t11?,13-,16-/m1/s1
InChIKeyKEGOBPAWBUOROA-ZUZSALNQSA-N
MW399.65 g/mol
LogP4.69
Rot. Bonds6

About O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate

O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate (PubChem CID 139601889) has the molecular formula C18H29NO3S2Si and a molecular weight of 399.65 g/mol. Its IUPAC name is O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate.

Molecular Properties

Compound NameO-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
PubChem CID139601889
Molecular FormulaC18H29NO3S2Si
Molecular Weight399.65 g/mol
Exact Mass399.14
IUPAC NameO-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
SMILESC=CCOC(=S)C1=C(C)S[C@@H]2[C@H](C(C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C18H29NO3S2Si/c1-9-10-21-17(23)14-12(3)24-16-13(15(20)19(14)16)11(2)22-25(7,8)18(4,5)6/h9,11,13,16H,1,10H2,2-8H3/t11?,13-,16-/m1/s1
InChIKeyKEGOBPAWBUOROA-ZUZSALNQSA-N
XLogP4.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.65
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 45278229
CID 45278229
CID 45278228
CID 45278228
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10885668
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139687586
CID 45278232
CID 45278232
prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10720903
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,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67684120
(5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67683914
prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10456599
(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70347659
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-sulfanylazetidin-1-yl]acetate
CID 10926469

Frequently Asked Questions

What is the IUPAC name of O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate?
The IUPAC name of O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate (CID 139601889) is O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate.
What is the SMILES notation for O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate?
The canonical SMILES for O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate is C=CCOC(=S)C1=C(C)S[C@@H]2[C@H](C(C)O[Si](C)(C)C(C)(C)C)C(=O)N12.
What is the InChIKey of O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate?
The InChIKey is KEGOBPAWBUOROA-ZUZSALNQSA-N. The full InChI is InChI=1S/C18H29NO3S2Si/c1-9-10-21-17(23)14-12(3)24-16-13(15(20)19(14)16)11(2)22-25(7,8)18(4,5)6/h9,11,13,16H,1,10H2,2-8H3/t11?,13-,16-/m1/s1.
What are the key properties of O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate?
O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate has a molecular weight of 399.65 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate is sourced from PubChem (CID 139601889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).