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

C20H20N6O7S3 — CID 70623901

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

(7S)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70623901) has the molecular formula C20H20N6O7S3 and a molecular weight of 552.62 g/mol. Its IUPAC name is (7S)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70623901
• Molecular Formula: C20H20N6O7S3
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.06
• IUPAC Name: (7S)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)C(NC(N)=O)c2cccs2)C(=O)N2C(C(=O)O)=C(CSc3ccc[n+]([O-])n3)CSC21
• InChI: InChI=1S/C20H20N6O7S3/c1-33-20(23-15(27)13(22-19(21)31)11-4-3-7-34-11)17(30)26-14(16(28)29)10(9-36-18(20)26)8-35-12-5-2-6-25(32)24-12/h2-7,13,18H,8-9H2,1H3,(H,23,27)(H,28,29)(H3,21,22,31)/t13?,18?,20-/m0/s1
• InChIKey: QSQYJECXVVBFNT-RJRKDLCSSA-N
• XLogP: -0.01
• 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	-0.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7S)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70623901) is (7S)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-3-[(1-oxidopyridazin-1-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 (7S)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7S)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)C(NC(N)=O)c2cccs2)C(=O)N2C(C(=O)O)=C(CSc3ccc[n+]([O-])n3)CSC21.

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

The InChIKey is QSQYJECXVVBFNT-RJRKDLCSSA-N. The full InChI is InChI=1S/C20H20N6O7S3/c1-33-20(23-15(27)13(22-19(21)31)11-4-3-7-34-11)17(30)26-14(16(28)29)10(9-36-18(20)26)8-35-12-5-2-6-25(32)24-12/h2-7,13,18H,8-9H2,1H3,(H,23,27)(H,28,29)(H3,21,22,31)/t13?,18?,20-/m0/s1.

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

(7S)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-3-[(1-oxidopyridazin-1-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 -0.01, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-3-[(1-oxidopyridazin-1-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70623901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).