(6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H12N4O3S2 — CID 22888005

IUPAC(6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(SCc3cn[nH]c3)CS[C@@H]12
InChIInChI=1S/C11H12N4O3S2/c12-7-9(16)15-8(11(17)18)6(4-20-10(7)15)19-3-5-1-13-14-2-5/h1-2,7,10H,3-4,12H2,(H,13,14)(H,17,18)/t7-,10+/m1/s1
InChIKeyDIHVDONVZMOAJG-XCBNKYQSSA-N
MW312.38 g/mol
LogP0.18
Rot. Bonds4

About (6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22888005) has the molecular formula C11H12N4O3S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is (6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22888005
Molecular FormulaC11H12N4O3S2
Molecular Weight312.38 g/mol
Exact Mass312.04
IUPAC Name(6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(SCc3cn[nH]c3)CS[C@@H]12
InChIInChI=1S/C11H12N4O3S2/c12-7-9(16)15-8(11(17)18)6(4-20-10(7)15)19-3-5-1-13-14-2-5/h1-2,7,10H,3-4,12H2,(H,13,14)(H,17,18)/t7-,10+/m1/s1
InChIKeyDIHVDONVZMOAJG-XCBNKYQSSA-N
XLogP0.18
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22888005) is (6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(SCc3cn[nH]c3)CS[C@@H]12.
What is the InChIKey of (6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is DIHVDONVZMOAJG-XCBNKYQSSA-N. The full InChI is InChI=1S/C11H12N4O3S2/c12-7-9(16)15-8(11(17)18)6(4-20-10(7)15)19-3-5-1-13-14-2-5/h1-2,7,10H,3-4,12H2,(H,13,14)(H,17,18)/t7-,10+/m1/s1.
What are the key properties of (6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 312.38 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22888005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).