(6S,7R)-3-[N-(carboxymethoxy)-C-methylcarbonimidoyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6S,7R)-3-[N-(carboxymethoxy)-C-methylcarbonimidoyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-[N-(carboxymethoxy)-C-methylcarbonimidoyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88819614) has the molecular formula C17H17N3O7S2 and a molecular weight of 439.47 g/mol. Its IUPAC name is (6S,7R)-3-[N-(carboxymethoxy)-C-methylcarbonimidoyl]-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,7R)-3-[N-(carboxymethoxy)-C-methylcarbonimidoyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	88819614
Molecular Formula	C17H17N3O7S2
Molecular Weight	439.47 g/mol
Exact Mass	439.05
IUPAC Name	(6S,7R)-3-[N-(carboxymethoxy)-C-methylcarbonimidoyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CC(=NOCC(=O)O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1
InChI	InChI=1S/C17H17N3O7S2/c1-8(19-27-6-12(22)23)10-7-29-16-13(15(24)20(16)14(10)17(25)26)18-11(21)5-9-3-2-4-28-9/h2-4,13,16H,5-7H2,1H3,(H,18,21)(H,22,23)(H,25,26)/t13-,16+/m1/s1
InChIKey	QVIMHQPXSCXVBM-CJNGLKHVSA-N
XLogP	0.51
TPSA	145.60 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-[N-(carboxymethoxy)-C-methylcarbonimidoyl]-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,7R)-3-[N-(carboxymethoxy)-C-methylcarbonimidoyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88819614) is (6S,7R)-3-[N-(carboxymethoxy)-C-methylcarbonimidoyl]-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,7R)-3-[N-(carboxymethoxy)-C-methylcarbonimidoyl]-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,7R)-3-[N-(carboxymethoxy)-C-methylcarbonimidoyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=NOCC(=O)O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1.

What is the InChIKey of (6S,7R)-3-[N-(carboxymethoxy)-C-methylcarbonimidoyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QVIMHQPXSCXVBM-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H17N3O7S2/c1-8(19-27-6-12(22)23)10-7-29-16-13(15(24)20(16)14(10)17(25)26)18-11(21)5-9-3-2-4-28-9/h2-4,13,16H,5-7H2,1H3,(H,18,21)(H,22,23)(H,25,26)/t13-,16+/m1/s1.

What are the key properties of (6S,7R)-3-[N-(carboxymethoxy)-C-methylcarbonimidoyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-[N-(carboxymethoxy)-C-methylcarbonimidoyl]-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 439.47 g/mol, XLogP of 0.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[N-(carboxymethoxy)-C-methylcarbonimidoyl]-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 88819614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).