(6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H15N3O4S3 — CID 22790284

IUPAC(6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCSCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C#N)SC)[C@@H]2SC1
InChIInChI=1S/C13H15N3O4S3/c1-21-4-6-5-23-12-8(15-10(17)7(3-14)22-2)11(18)16(12)9(6)13(19)20/h7-8,12H,4-5H2,1-2H3,(H,15,17)(H,19,20)/t7?,8?,12-/m0/s1
InChIKeyULPJTJJVLIFMCE-TYAJBCFHSA-N
MW373.48 g/mol
LogP0.34
Rot. Bonds6

About (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22790284) has the molecular formula C13H15N3O4S3 and a molecular weight of 373.48 g/mol. Its IUPAC name is (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22790284
Molecular FormulaC13H15N3O4S3
Molecular Weight373.48 g/mol
Exact Mass373.02
IUPAC Name(6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCSCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C#N)SC)[C@@H]2SC1
InChIInChI=1S/C13H15N3O4S3/c1-21-4-6-5-23-12-8(15-10(17)7(3-14)22-2)11(18)16(12)9(6)13(19)20/h7-8,12H,4-5H2,1-2H3,(H,15,17)(H,19,20)/t7?,8?,12-/m0/s1
InChIKeyULPJTJJVLIFMCE-TYAJBCFHSA-N
XLogP0.34
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-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-[(2-cyano-2-methylsulfanylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790283
(6S,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796693
(6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54327427
(6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54199759
(6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(trifluoromethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54473695
(6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139651766
(6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54572630
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22810993
(6R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70626917
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
benzhydryl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131713143
(6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70604733

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22790284) is (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CSCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C#N)SC)[C@@H]2SC1.
What is the InChIKey of (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ULPJTJJVLIFMCE-TYAJBCFHSA-N. The full InChI is InChI=1S/C13H15N3O4S3/c1-21-4-6-5-23-12-8(15-10(17)7(3-14)22-2)11(18)16(12)9(6)13(19)20/h7-8,12H,4-5H2,1-2H3,(H,15,17)(H,19,20)/t7?,8?,12-/m0/s1.
What are the key properties of (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 373.48 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22790284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).