(6R)-3-(azidomethyl)-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H13N5O5S3 — CID 154417555

IUPAC(6R)-3-(azidomethyl)-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES[N-]=[N+]=NCC1=C(C(=O)O)N2C(=O)C(NC(=O)CS(=O)c3cccs3)[C@H]2SC1
InChIInChI=1S/C14H13N5O5S3/c15-18-16-4-7-5-26-13-10(12(21)19(13)11(7)14(22)23)17-8(20)6-27(24)9-2-1-3-25-9/h1-3,10,13H,4-6H2,(H,17,20)(H,22,23)/t10?,13-,27?/m1/s1
InChIKeyJDFIITUWTJBKHP-VAGMKELTSA-N
MW427.49 g/mol
LogP0.90
Rot. Bonds7

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

(6R)-3-(azidomethyl)-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154417555) has the molecular formula C14H13N5O5S3 and a molecular weight of 427.49 g/mol. Its IUPAC name is (6R)-3-(azidomethyl)-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(azidomethyl)-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID154417555
Molecular FormulaC14H13N5O5S3
Molecular Weight427.49 g/mol
Exact Mass427.01
IUPAC Name(6R)-3-(azidomethyl)-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES[N-]=[N+]=NCC1=C(C(=O)O)N2C(=O)C(NC(=O)CS(=O)c3cccs3)[C@H]2SC1
InChIInChI=1S/C14H13N5O5S3/c15-18-16-4-7-5-26-13-10(12(21)19(13)11(7)14(22)23)17-8(20)6-27(24)9-2-1-3-25-9/h1-3,10,13H,4-6H2,(H,17,20)(H,22,23)/t10?,13-,27?/m1/s1
InChIKeyJDFIITUWTJBKHP-VAGMKELTSA-N
XLogP0.90
TPSA152.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (6R)-3-(azidomethyl)-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)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)-8-oxo-3-(thiophen-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 150094548
(6S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54220221
(6R)-3-[(2-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154414377
(6S)-3-[(2-methyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54145956
(6R)-3-[(4-methyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154417553
(6S)-3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54193427
(6S)-3-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54421584
(6R)-3-[(2-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70573982
(6R)-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154414363
(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
(6S,7S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524612
(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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(azidomethyl)-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-(azidomethyl)-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154417555) is (6R)-3-(azidomethyl)-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-(azidomethyl)-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-(azidomethyl)-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [N-]=[N+]=NCC1=C(C(=O)O)N2C(=O)C(NC(=O)CS(=O)c3cccs3)[C@H]2SC1.
What is the InChIKey of (6R)-3-(azidomethyl)-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is JDFIITUWTJBKHP-VAGMKELTSA-N. The full InChI is InChI=1S/C14H13N5O5S3/c15-18-16-4-7-5-26-13-10(12(21)19(13)11(7)14(22)23)17-8(20)6-27(24)9-2-1-3-25-9/h1-3,10,13H,4-6H2,(H,17,20)(H,22,23)/t10?,13-,27?/m1/s1.
What are the key properties of (6R)-3-(azidomethyl)-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-(azidomethyl)-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 427.49 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(azidomethyl)-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154417555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).