(7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-methoxy-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N6O7S3 — CID 57290978

About (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-methoxy-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-methoxy-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57290978) has the molecular formula C20H20N6O7S3 and a molecular weight of 552.62 g/mol. Its IUPAC name is (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-methoxy-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-methoxy-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57290978
• Molecular Formula: C20H20N6O7S3
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.06
• IUPAC Name: (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-methoxy-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COc1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(NC(N)=O)c4cccs4)C3SC2)[n+]([O-])n1
• InChI: InChI=1S/C20H20N6O7S3/c1-33-11-4-5-12(26(32)24-11)35-7-9-8-36-18-14(17(28)25(18)15(9)19(29)30)22-16(27)13(23-20(21)31)10-3-2-6-34-10/h2-6,13-14,18H,7-8H2,1H3,(H,22,27)(H,29,30)(H3,21,23,31)/t13?,14-,18?/m1/s1
• InChIKey: BODAUMMNCJTJOA-TXKKKEFDSA-N
• XLogP: 0.03
• TPSA: 190.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-methoxy-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-methoxy-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57290978) is (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-methoxy-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-methoxy-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-methoxy-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(NC(N)=O)c4cccs4)C3SC2)[n+]([O-])n1.

What is the InChIKey of (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-methoxy-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BODAUMMNCJTJOA-TXKKKEFDSA-N. The full InChI is InChI=1S/C20H20N6O7S3/c1-33-11-4-5-12(26(32)24-11)35-7-9-8-36-18-14(17(28)25(18)15(9)19(29)30)22-16(27)13(23-20(21)31)10-3-2-6-34-10/h2-6,13-14,18H,7-8H2,1H3,(H,22,27)(H,29,30)(H3,21,23,31)/t13?,14-,18?/m1/s1.

What are the key properties of (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-methoxy-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-methoxy-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 552.62 g/mol, XLogP of 0.03, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-3-[(6-methoxy-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57290978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).