prop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H17IN2O4S2 — CID 15742493

IUPACprop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(CI)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12
InChIInChI=1S/C17H17IN2O4S2/c1-2-5-24-17(23)14-10(8-18)9-26-16-13(15(22)20(14)16)19-12(21)7-11-4-3-6-25-11/h2-4,6,13,16H,1,5,7-9H2,(H,19,21)/t13-,16-/m1/s1
InChIKeyRKTUURPKFPHLSF-CZUORRHYSA-N
MW504.37 g/mol
LogP2.11
Rot. Bonds7

About prop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

prop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 15742493) has the molecular formula C17H17IN2O4S2 and a molecular weight of 504.37 g/mol. Its IUPAC name is prop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID15742493
Molecular FormulaC17H17IN2O4S2
Molecular Weight504.37 g/mol
Exact Mass503.97
IUPAC Nameprop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(CI)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12
InChIInChI=1S/C17H17IN2O4S2/c1-2-5-24-17(23)14-10(8-18)9-26-16-13(15(22)20(14)16)19-12(21)7-11-4-3-6-25-11/h2-4,6,13,16H,1,5,7-9H2,(H,19,21)/t13-,16-/m1/s1
InChIKeyRKTUURPKFPHLSF-CZUORRHYSA-N
XLogP2.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

ethyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154980024
2,2,2-trichloroethyl (6S,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615274
(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,7R)-8-oxo-3-(prop-2-enoxyiminomethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820703
(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
(6S)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793888
3-triethylgermylpropyl (6S,7S)-3-(2-methoxy-2-oxoethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 102209374
3-(2-methylpropanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21329437
(6R,7R)-3-(2-methylpropyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl iodide
CID 156566336
3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 2670
(6R,7R)-3-(3-ethoxy-3-oxopropyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154426209
(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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 15742493) is prop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCOC(=O)C1=C(CI)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12.
What is the InChIKey of prop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is RKTUURPKFPHLSF-CZUORRHYSA-N. The full InChI is InChI=1S/C17H17IN2O4S2/c1-2-5-24-17(23)14-10(8-18)9-26-16-13(15(22)20(14)16)19-12(21)7-11-4-3-6-25-11/h2-4,6,13,16H,1,5,7-9H2,(H,19,21)/t13-,16-/m1/s1.
What are the key properties of prop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
prop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 504.37 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 15742493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).