(6S)-7-amino-8-oxo-3-[(2-prop-2-ynyl-1H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C12H14N6O3S2 — CID 88762772

IUPAC(6S)-7-amino-8-oxo-3-[(2-prop-2-ynyl-1H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC#CCN1NC=NN1SCC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1
InChIInChI=1S/C12H14N6O3S2/c1-2-3-16-14-6-15-18(16)23-5-7-4-22-11-8(13)10(19)17(11)9(7)12(20)21/h1,6,8,11H,3-5,13H2,(H,14,15)(H,20,21)/t8?,11-/m0/s1
InChIKeyWXXZQMVPLKBZGB-LYNSQETBSA-N
MW354.42 g/mol
LogP-1.17
Rot. Bonds5

About (6S)-7-amino-8-oxo-3-[(2-prop-2-ynyl-1H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-amino-8-oxo-3-[(2-prop-2-ynyl-1H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88762772) has the molecular formula C12H14N6O3S2 and a molecular weight of 354.42 g/mol. Its IUPAC name is (6S)-7-amino-8-oxo-3-[(2-prop-2-ynyl-1H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-amino-8-oxo-3-[(2-prop-2-ynyl-1H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88762772
Molecular FormulaC12H14N6O3S2
Molecular Weight354.42 g/mol
Exact Mass354.06
IUPAC Name(6S)-7-amino-8-oxo-3-[(2-prop-2-ynyl-1H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC#CCN1NC=NN1SCC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1
InChIInChI=1S/C12H14N6O3S2/c1-2-3-16-14-6-15-18(16)23-5-7-4-22-11-8(13)10(19)17(11)9(7)12(20)21/h1,6,8,11H,3-5,13H2,(H,14,15)(H,20,21)/t8?,11-/m0/s1
InChIKeyWXXZQMVPLKBZGB-LYNSQETBSA-N
XLogP-1.17
TPSA114.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6S)-7-amino-8-oxo-3-[(2-prop-2-ynyl-1H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-amino-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21299198
(6R)-7-amino-3-[(5-methyl-2H-triazol-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587035
(6R,7R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10882089
(6S)-7-amino-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70390683
(6R,7R)-7-amino-8-oxo-3-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139629905
(6R,7S)-7-amino-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135602153
(6R)-7-amino-8-oxo-3-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425567
(6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70604721
(6R)-7-amino-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67887386
(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
(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67743604
(6S)-7-amino-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54175578

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-8-oxo-3-[(2-prop-2-ynyl-1H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-amino-8-oxo-3-[(2-prop-2-ynyl-1H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88762772) is (6S)-7-amino-8-oxo-3-[(2-prop-2-ynyl-1H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-amino-8-oxo-3-[(2-prop-2-ynyl-1H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-amino-8-oxo-3-[(2-prop-2-ynyl-1H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C#CCN1NC=NN1SCC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1.
What is the InChIKey of (6S)-7-amino-8-oxo-3-[(2-prop-2-ynyl-1H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is WXXZQMVPLKBZGB-LYNSQETBSA-N. The full InChI is InChI=1S/C12H14N6O3S2/c1-2-3-16-14-6-15-18(16)23-5-7-4-22-11-8(13)10(19)17(11)9(7)12(20)21/h1,6,8,11H,3-5,13H2,(H,14,15)(H,20,21)/t8?,11-/m0/s1.
What are the key properties of (6S)-7-amino-8-oxo-3-[(2-prop-2-ynyl-1H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-amino-8-oxo-3-[(2-prop-2-ynyl-1H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 354.42 g/mol, XLogP of -1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-amino-8-oxo-3-[(2-prop-2-ynyl-1H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88762772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).