(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

C17H19IN2O3S2 — CID 156566336

IUPAC(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
SMILESCC(C)CC1=C(C(=O)I)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
InChIInChI=1S/C17H19IN2O3S2/c1-9(2)6-10-8-25-17-13(16(23)20(17)14(10)15(18)22)19-12(21)7-11-4-3-5-24-11/h3-5,9,13,17H,6-8H2,1-2H3,(H,19,21)/t13-,17-/m1/s1
InChIKeyFIGISJDKQFKDNV-CXAGYDPISA-N
MW490.39 g/mol
LogP2.95
Rot. Bonds6

About (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

(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 (PubChem CID 156566336) has the molecular formula C17H19IN2O3S2 and a molecular weight of 490.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156566336
Molecular FormulaC17H19IN2O3S2
Molecular Weight490.39 g/mol
Exact Mass489.99
IUPAC Name(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
SMILESCC(C)CC1=C(C(=O)I)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
InChIInChI=1S/C17H19IN2O3S2/c1-9(2)6-10-8-25-17-13(16(23)20(17)14(10)15(18)22)19-12(21)7-11-4-3-5-24-11/h3-5,9,13,17H,6-8H2,1-2H3,(H,19,21)/t13-,17-/m1/s1
InChIKeyFIGISJDKQFKDNV-CXAGYDPISA-N
XLogP2.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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)-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)-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
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
(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-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793888
(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
(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-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54084476
(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-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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CC1=C(C(=O)I)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.
What is the InChIKey of (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?
The InChIKey is FIGISJDKQFKDNV-CXAGYDPISA-N. The full InChI is InChI=1S/C17H19IN2O3S2/c1-9(2)6-10-8-25-17-13(16(23)20(17)14(10)15(18)22)19-12(21)7-11-4-3-5-24-11/h3-5,9,13,17H,6-8H2,1-2H3,(H,19,21)/t13-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156566336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).