(6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H24N2O5S3 — CID 54424955

IUPAC(6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCCSC(=O)C1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2SC1
InChIInChI=1S/C20H24N2O5S3/c1-2-3-4-5-8-29-20(27)13-11-30-18-15(17(24)22(18)16(13)19(25)26)21-14(23)10-12-7-6-9-28-12/h6-7,9,15,18H,2-5,8,10-11H2,1H3,(H,21,23)(H,25,26)/t15?,18-/m0/s1
InChIKeyWDKZVVXKEZAUFP-PKHIMPSTSA-N
MW468.62 g/mol
LogP2.87
Rot. Bonds10

About (6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54424955) has the molecular formula C20H24N2O5S3 and a molecular weight of 468.62 g/mol. Its IUPAC name is (6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54424955
Molecular FormulaC20H24N2O5S3
Molecular Weight468.62 g/mol
Exact Mass468.08
IUPAC Name(6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCCSC(=O)C1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2SC1
InChIInChI=1S/C20H24N2O5S3/c1-2-3-4-5-8-29-20(27)13-11-30-18-15(17(24)22(18)16(13)19(25)26)21-14(23)10-12-7-6-9-28-12/h6-7,9,15,18H,2-5,8,10-11H2,1H3,(H,21,23)(H,25,26)/t15?,18-/m0/s1
InChIKeyWDKZVVXKEZAUFP-PKHIMPSTSA-N
XLogP2.87
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
CID 22873249
(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
(6R)-3-(anilinocarbamoyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425395
(6R)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70503553
(6S)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54084476
(6S)-3-fluoro-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54380892
(6R)-3-acetamido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154414223
(6R)-3-(fluoromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70533516
(6R,7R)-3-(ethoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131710127
(6S)-3-[1-(furan-2-yl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54294909
(6S,7R)-3-(2-nitrosoethylsulfanyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56986478
(6R)-3-(butanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70603417

Frequently Asked Questions

What is the IUPAC name of (6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54424955) is (6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCCCSC(=O)C1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2SC1.
What is the InChIKey of (6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is WDKZVVXKEZAUFP-PKHIMPSTSA-N. The full InChI is InChI=1S/C20H24N2O5S3/c1-2-3-4-5-8-29-20(27)13-11-30-18-15(17(24)22(18)16(13)19(25)26)21-14(23)10-12-7-6-9-28-12/h6-7,9,15,18H,2-5,8,10-11H2,1H3,(H,21,23)(H,25,26)/t15?,18-/m0/s1.
What are the key properties of (6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 468.62 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-hexylsulfanylcarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54424955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).