ethyl (6R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C12H17N5O3S3 — CID 87932568

IUPACethyl (6R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCCOC(=O)C1(SCSc2cn[nH]n2)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C12H17N5O3S3/c1-2-20-11(19)12(23-6-22-7-3-14-16-15-7)4-17-9(18)8(13)10(17)21-5-12/h3,8,10H,2,4-6,13H2,1H3,(H,14,15,16)/t8?,10-,12?/m1/s1
InChIKeyNKCPZOAEPVZNLJ-KRBLXSNTSA-N
MW375.50 g/mol
LogP0.13
Rot. Bonds6

About ethyl (6R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

ethyl (6R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 87932568) has the molecular formula C12H17N5O3S3 and a molecular weight of 375.50 g/mol. Its IUPAC name is ethyl (6R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID87932568
Molecular FormulaC12H17N5O3S3
Molecular Weight375.50 g/mol
Exact Mass375.05
IUPAC Nameethyl (6R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCCOC(=O)C1(SCSc2cn[nH]n2)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C12H17N5O3S3/c1-2-20-11(19)12(23-6-22-7-3-14-16-15-7)4-17-9(18)8(13)10(17)21-5-12/h3,8,10H,2,4-6,13H2,1H3,(H,14,15,16)/t8?,10-,12?/m1/s1
InChIKeyNKCPZOAEPVZNLJ-KRBLXSNTSA-N
XLogP0.13
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of ethyl (6R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 87932568) is ethyl (6R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for ethyl (6R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for ethyl (6R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CCOC(=O)C1(SCSc2cn[nH]n2)CS[C@@H]2C(N)C(=O)N2C1.
What is the InChIKey of ethyl (6R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is NKCPZOAEPVZNLJ-KRBLXSNTSA-N. The full InChI is InChI=1S/C12H17N5O3S3/c1-2-20-11(19)12(23-6-22-7-3-14-16-15-7)4-17-9(18)8(13)10(17)21-5-12/h3,8,10H,2,4-6,13H2,1H3,(H,14,15,16)/t8?,10-,12?/m1/s1.
What are the key properties of ethyl (6R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
ethyl (6R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 375.50 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-7-amino-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 87932568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).