(6R,7R)-7-amino-8-oxo-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid;hydrochloride

C12H13ClN2O3S2 — CID 131709942

IUPAC(6R,7R)-7-amino-8-oxo-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid;hydrochloride
SMILESCl.N[C@@H]1C(=O)N2C(C(=O)O)C(Cc3cccs3)=CS[C@H]12
InChIInChI=1S/C12H12N2O3S2.ClH/c13-8-10(15)14-9(12(16)17)6(5-19-11(8)14)4-7-2-1-3-18-7;/h1-3,5,8-9,11H,4,13H2,(H,16,17);1H/t8-,9?,11-;/m1./s1
InChIKeyPHHSUNCSOBCYFD-ZTZLGPRJSA-N
MW332.83 g/mol
LogP1.29
Rot. Bonds3

About (6R,7R)-7-amino-8-oxo-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid;hydrochloride

(6R,7R)-7-amino-8-oxo-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid;hydrochloride (PubChem CID 131709942) has the molecular formula C12H13ClN2O3S2 and a molecular weight of 332.83 g/mol. Its IUPAC name is (6R,7R)-7-amino-8-oxo-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(6R,7R)-7-amino-8-oxo-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid;hydrochloride
PubChem CID131709942
Molecular FormulaC12H13ClN2O3S2
Molecular Weight332.83 g/mol
Exact Mass332.01
IUPAC Name(6R,7R)-7-amino-8-oxo-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid;hydrochloride
SMILESCl.N[C@@H]1C(=O)N2C(C(=O)O)C(Cc3cccs3)=CS[C@H]12
InChIInChI=1S/C12H12N2O3S2.ClH/c13-8-10(15)14-9(12(16)17)6(5-19-11(8)14)4-7-2-1-3-18-7;/h1-3,5,8-9,11H,4,13H2,(H,16,17);1H/t8-,9?,11-;/m1./s1
InChIKeyPHHSUNCSOBCYFD-ZTZLGPRJSA-N
XLogP1.29
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R,7R)-7-amino-8-oxo-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(6S,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 54439714
(6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70635937
(6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70636277
[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl-triphenylphosphanium
CID 131710536
(2S,6R,7R)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 67588499
(2R,6S,7R)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 70631762
2-hydroxyacetic acid;2-(thiophen-2-ylmethyl)thiophene
CID 22416732
tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 69008378
(6R)-7-acetamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 154503190
benzhydryl (6S)-3-(3-hydroxybutanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22798646
(6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 56633417
(6R)-3-(1-hydroxyethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70635891

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-8-oxo-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid;hydrochloride?
The IUPAC name of (6R,7R)-7-amino-8-oxo-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid;hydrochloride (CID 131709942) is (6R,7R)-7-amino-8-oxo-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (6R,7R)-7-amino-8-oxo-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid;hydrochloride?
The canonical SMILES for (6R,7R)-7-amino-8-oxo-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid;hydrochloride is Cl.N[C@@H]1C(=O)N2C(C(=O)O)C(Cc3cccs3)=CS[C@H]12.
What is the InChIKey of (6R,7R)-7-amino-8-oxo-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid;hydrochloride?
The InChIKey is PHHSUNCSOBCYFD-ZTZLGPRJSA-N. The full InChI is InChI=1S/C12H12N2O3S2.ClH/c13-8-10(15)14-9(12(16)17)6(5-19-11(8)14)4-7-2-1-3-18-7;/h1-3,5,8-9,11H,4,13H2,(H,16,17);1H/t8-,9?,11-;/m1./s1.
What are the key properties of (6R,7R)-7-amino-8-oxo-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid;hydrochloride?
(6R,7R)-7-amino-8-oxo-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid;hydrochloride has a molecular weight of 332.83 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-8-oxo-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 131709942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).