(7R)-3-[(4-bromo-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H17BrN6O6S3 — CID 57314272

About (7R)-3-[(4-bromo-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-3-[(4-bromo-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57314272) has the molecular formula C19H17BrN6O6S3 and a molecular weight of 601.49 g/mol. Its IUPAC name is (7R)-3-[(4-bromo-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-3-[(4-bromo-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57314272
• Molecular Formula: C19H17BrN6O6S3
• Molecular Weight: 601.49 g/mol
• Exact Mass: 599.96
• IUPAC Name: (7R)-3-[(4-bromo-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3c(Br)ccn[n+]3[O-])CSC12)c1cccs1
• InChI: InChI=1S/C19H17BrN6O6S3/c20-9-3-4-22-26(32)16(9)34-6-8-7-35-17-12(15(28)25(17)13(8)18(29)30)23-14(27)11(24-19(21)31)10-2-1-5-33-10/h1-5,11-12,17H,6-7H2,(H,23,27)(H,29,30)(H3,21,24,31)/t11?,12-,17?/m1/s1
• InChIKey: IYOQSYCOUKSGMK-VMBJYNEYSA-N
• XLogP: 0.78
• TPSA: 181.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.49
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-3-[(4-bromo-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-3-[(4-bromo-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57314272) is (7R)-3-[(4-bromo-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-3-[(4-bromo-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-3-[(4-bromo-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3c(Br)ccn[n+]3[O-])CSC12)c1cccs1.

What is the InChIKey of (7R)-3-[(4-bromo-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IYOQSYCOUKSGMK-VMBJYNEYSA-N. The full InChI is InChI=1S/C19H17BrN6O6S3/c20-9-3-4-22-26(32)16(9)34-6-8-7-35-17-12(15(28)25(17)13(8)18(29)30)23-14(27)11(24-19(21)31)10-2-1-5-33-10/h1-5,11-12,17H,6-7H2,(H,23,27)(H,29,30)(H3,21,24,31)/t11?,12-,17?/m1/s1.

What are the key properties of (7R)-3-[(4-bromo-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-3-[(4-bromo-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 601.49 g/mol, XLogP of 0.78, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[(4-bromo-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57314272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).