(6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H14N6O3S2 — CID 12851085

IUPAC(6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(N)[C@H]2SC1
InChIInChI=1S/C11H14N6O3S2/c1-2-16-11(13-14-15-16)22-4-5-3-21-9-6(12)8(18)17(9)7(5)10(19)20/h6,9H,2-4,12H2,1H3,(H,19,20)/t6?,9-/m1/s1
InChIKeyCOOVRJPNLIIQBN-IOJJLOCKSA-N
MW342.41 g/mol
LogP-0.63
Rot. Bonds5

About (6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 12851085) has the molecular formula C11H14N6O3S2 and a molecular weight of 342.41 g/mol. Its IUPAC name is (6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID12851085
Molecular FormulaC11H14N6O3S2
Molecular Weight342.41 g/mol
Exact Mass342.06
IUPAC Name(6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(N)[C@H]2SC1
InChIInChI=1S/C11H14N6O3S2/c1-2-16-11(13-14-15-16)22-4-5-3-21-9-6(12)8(18)17(9)7(5)10(19)20/h6,9H,2-4,12H2,1H3,(H,19,20)/t6?,9-/m1/s1
InChIKeyCOOVRJPNLIIQBN-IOJJLOCKSA-N
XLogP-0.63
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
(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)-7-amino-3-[[1-(1-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70525671
(6R,7R)-7-amino-8-oxo-3-[[1-(propan-2-ylamino)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70453504
7-amino-3-[(2,5-diethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21315371
(6R)-7-amino-3-[(2,5-diethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597767
(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
(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-[[1-(3-carboxyprop-1-enyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54466256
(6R)-7-amino-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70530302
(6R,7R)-7-amino-3-[(2,6-dimethyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13376571
(6R,7R)-7-hydroxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587172

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (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) is (6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(N)[C@H]2SC1.
What is the InChIKey of (6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is COOVRJPNLIIQBN-IOJJLOCKSA-N. The full InChI is InChI=1S/C11H14N6O3S2/c1-2-16-11(13-14-15-16)22-4-5-3-21-9-6(12)8(18)17(9)7(5)10(19)20/h6,9H,2-4,12H2,1H3,(H,19,20)/t6?,9-/m1/s1.
What are the key properties of (6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 342.41 g/mol, XLogP of -0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 12851085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).