(6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C11H12N6OS2 — CID 88700812

IUPAC(6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC#CCn1nnnc1SCC1=CN2C(=O)C(N)[C@@H]2SC1
InChIInChI=1S/C11H12N6OS2/c1-2-3-17-11(13-14-15-17)20-6-7-4-16-9(18)8(12)10(16)19-5-7/h1,4,8,10H,3,5-6,12H2/t8?,10-/m0/s1
InChIKeyIGOVBJFZOXIYME-HTLJXXAVSA-N
MW308.39 g/mol
LogP-0.48
Rot. Bonds4

About (6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 88700812) has the molecular formula C11H12N6OS2 and a molecular weight of 308.39 g/mol. Its IUPAC name is (6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID88700812
Molecular FormulaC11H12N6OS2
Molecular Weight308.39 g/mol
Exact Mass308.05
IUPAC Name(6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC#CCn1nnnc1SCC1=CN2C(=O)C(N)[C@@H]2SC1
InChIInChI=1S/C11H12N6OS2/c1-2-3-17-11(13-14-15-17)20-6-7-4-16-9(18)8(12)10(16)19-5-7/h1,4,8,10H,3,5-6,12H2/t8?,10-/m0/s1
InChIKeyIGOVBJFZOXIYME-HTLJXXAVSA-N
XLogP-0.48
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]acetamide
CID 88637429
(6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12851085
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22824238
[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 154409432
(6R,7R)-7-amino-8-oxo-3-[[1-(phosphonomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587309
(6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride
CID 159891990
(6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 154413257
[(6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate tetrafluoroborate
CID 88774229
(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-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54554793
(6R)-7-amino-8-oxo-3-[[1-(2-oxoethenyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139720234
2-oxopropyl (6S)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22826468

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 88700812) is (6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is C#CCn1nnnc1SCC1=CN2C(=O)C(N)[C@@H]2SC1.
What is the InChIKey of (6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is IGOVBJFZOXIYME-HTLJXXAVSA-N. The full InChI is InChI=1S/C11H12N6OS2/c1-2-3-17-11(13-14-15-17)20-6-7-4-16-9(18)8(12)10(16)19-5-7/h1,4,8,10H,3,5-6,12H2/t8?,10-/m0/s1.
What are the key properties of (6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 308.39 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-amino-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 88700812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).