(6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H16N2O6S2 — CID 54092501

IUPAC(6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCSC(=O)C1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccco3)[C@@H]2SC1
InChIInChI=1S/C16H16N2O6S2/c1-2-25-16(23)9-7-26-14-11(13(20)18(14)12(9)15(21)22)17-10(19)6-8-4-3-5-24-8/h3-5,11,14H,2,6-7H2,1H3,(H,17,19)(H,21,22)/t11?,14-/m0/s1
InChIKeyMUVDWCUHSQUXNF-IAXJKZSUSA-N
MW396.45 g/mol
LogP0.84
Rot. Bonds6

About (6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54092501) has the molecular formula C16H16N2O6S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54092501
Molecular FormulaC16H16N2O6S2
Molecular Weight396.45 g/mol
Exact Mass396.04
IUPAC Name(6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCSC(=O)C1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccco3)[C@@H]2SC1
InChIInChI=1S/C16H16N2O6S2/c1-2-25-16(23)9-7-26-14-11(13(20)18(14)12(9)15(21)22)17-10(19)6-8-4-3-5-24-8/h3-5,11,14H,2,6-7H2,1H3,(H,17,19)(H,21,22)/t11?,14-/m0/s1
InChIKeyMUVDWCUHSQUXNF-IAXJKZSUSA-N
XLogP0.84
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-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

(6R)-7-[[2-(furan-2-yl)acetyl]amino]-3-(methoxycarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88843844
(6S)-3-chloro-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54035670
(6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70567253
(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
(6R)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70540023
(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
(6R)-7-acetamido-3-methylsulfanylcarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88844697
(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
(6S,7R)-3-(iodomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628305
(6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88625710
(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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54092501) is (6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCSC(=O)C1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccco3)[C@@H]2SC1.
What is the InChIKey of (6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MUVDWCUHSQUXNF-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H16N2O6S2/c1-2-25-16(23)9-7-26-14-11(13(20)18(14)12(9)15(21)22)17-10(19)6-8-4-3-5-24-8/h3-5,11,14H,2,6-7H2,1H3,(H,17,19)(H,21,22)/t11?,14-/m0/s1.
What are the key properties of (6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-ethylsulfanylcarbonyl-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54092501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).