tert-butyl (6S)-7-amino-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H20F3N5O3S2 — CID 70610190

IUPACtert-butyl (6S)-7-amino-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCn1c(SCC2=C(C(=O)OC(C)(C)C)N3C(=O)C(N)[C@@H]3SC2)nnc1C(F)(F)F
InChIInChI=1S/C16H20F3N5O3S2/c1-15(2,3)27-12(26)9-7(5-28-11-8(20)10(25)24(9)11)6-29-14-22-21-13(23(14)4)16(17,18)19/h8,11H,5-6,20H2,1-4H3/t8?,11-/m0/s1
InChIKeyBMCQAVGSXNKWHF-LYNSQETBSA-N
MW451.50 g/mol
LogP1.76
Rot. Bonds4

About tert-butyl (6S)-7-amino-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6S)-7-amino-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70610190) has the molecular formula C16H20F3N5O3S2 and a molecular weight of 451.50 g/mol. Its IUPAC name is tert-butyl (6S)-7-amino-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-7-amino-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70610190
Molecular FormulaC16H20F3N5O3S2
Molecular Weight451.50 g/mol
Exact Mass451.10
IUPAC Nametert-butyl (6S)-7-amino-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCn1c(SCC2=C(C(=O)OC(C)(C)C)N3C(=O)C(N)[C@@H]3SC2)nnc1C(F)(F)F
InChIInChI=1S/C16H20F3N5O3S2/c1-15(2,3)27-12(26)9-7(5-28-11-8(20)10(25)24(9)11)6-29-14-22-21-13(23(14)4)16(17,18)19/h8,11H,5-6,20H2,1-4H3/t8?,11-/m0/s1
InChIKeyBMCQAVGSXNKWHF-LYNSQETBSA-N
XLogP1.76
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (6S)-7-amino-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R)-7-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10640988
tert-butyl (7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70089674
tert-butyl (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70476007
(6S)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22795250
(6S)-7-amino-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70559828
tert-butyl (7R)-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14891973
(6S)-7-amino-3-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2H-triazol-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794073
benzhydryl (6R)-7-amino-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70559870
benzhydryl (6S,7R)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54502915
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88730239
(6R,7R)-7-amino-3-[(2,6-dimethyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13376571
(6R)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70525671

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-7-amino-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6S)-7-amino-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70610190) is tert-butyl (6S)-7-amino-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6S)-7-amino-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6S)-7-amino-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1c(SCC2=C(C(=O)OC(C)(C)C)N3C(=O)C(N)[C@@H]3SC2)nnc1C(F)(F)F.
What is the InChIKey of tert-butyl (6S)-7-amino-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BMCQAVGSXNKWHF-LYNSQETBSA-N. The full InChI is InChI=1S/C16H20F3N5O3S2/c1-15(2,3)27-12(26)9-7(5-28-11-8(20)10(25)24(9)11)6-29-14-22-21-13(23(14)4)16(17,18)19/h8,11H,5-6,20H2,1-4H3/t8?,11-/m0/s1.
What are the key properties of tert-butyl (6S)-7-amino-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6S)-7-amino-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-7-amino-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70610190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).