(6R)-7-amino-8-oxo-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C12H14N6O3S2 — CID 88667791

IUPAC(6R)-7-amino-8-oxo-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESC#CCn1nnc(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)n1
InChIInChI=1S/C12H14N6O3S2/c1-2-3-18-15-11(14-16-18)23-6-12(10(20)21)4-17-8(19)7(13)9(17)22-5-12/h1,7,9H,3-6,13H2,(H,20,21)/t7?,9-,12?/m1/s1
InChIKeyISUNPMWEJFIBOL-QAHKDPLZSA-N
MW354.42 g/mol
LogP-1.29
Rot. Bonds5

About (6R)-7-amino-8-oxo-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-8-oxo-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88667791) has the molecular formula C12H14N6O3S2 and a molecular weight of 354.42 g/mol. Its IUPAC name is (6R)-7-amino-8-oxo-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-8-oxo-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88667791
Molecular FormulaC12H14N6O3S2
Molecular Weight354.42 g/mol
Exact Mass354.06
IUPAC Name(6R)-7-amino-8-oxo-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESC#CCn1nnc(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)n1
InChIInChI=1S/C12H14N6O3S2/c1-2-3-18-15-11(14-16-18)23-6-12(10(20)21)4-17-8(19)7(13)9(17)22-5-12/h1,7,9H,3-6,13H2,(H,20,21)/t7?,9-,12?/m1/s1
InChIKeyISUNPMWEJFIBOL-QAHKDPLZSA-N
XLogP-1.29
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-8-oxo-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-amino-8-oxo-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88667791) is (6R)-7-amino-8-oxo-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-8-oxo-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-amino-8-oxo-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is C#CCn1nnc(SCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)n1.
What is the InChIKey of (6R)-7-amino-8-oxo-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is ISUNPMWEJFIBOL-QAHKDPLZSA-N. The full InChI is InChI=1S/C12H14N6O3S2/c1-2-3-18-15-11(14-16-18)23-6-12(10(20)21)4-17-8(19)7(13)9(17)22-5-12/h1,7,9H,3-6,13H2,(H,20,21)/t7?,9-,12?/m1/s1.
What are the key properties of (6R)-7-amino-8-oxo-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-8-oxo-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 354.42 g/mol, XLogP of -1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-8-oxo-3-[(2-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88667791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).