(6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(5-hydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H20Cl2N3O5S2+ — CID 10257545

About (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(5-hydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(5-hydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10257545) has the molecular formula C25H20Cl2N3O5S2+ and a molecular weight of 577.49 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(5-hydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(5-hydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10257545
• Molecular Formula: C25H20Cl2N3O5S2+
• Molecular Weight: 577.49 g/mol
• Exact Mass: 576.02
• IUPAC Name: (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(5-hydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4c(O)cccc4c3)CS[C@H]12
• InChI: InChI=1S/C25H19Cl2N3O5S2/c26-15-4-5-17(27)19(8-15)36-12-20(32)28-21-23(33)30-22(25(34)35)14(11-37-24(21)30)10-29-7-6-16-13(9-29)2-1-3-18(16)31/h1-9,21,24H,10-12H2,(H2-,28,31,32,34,35)/p+1/t21-,24-/m1/s1
• InChIKey: TYQRVBNQOMLEBM-ZJSXRUAMSA-O
• XLogP: 3.67
• TPSA: 110.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.49
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(5-hydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(5-hydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10257545) is (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(5-hydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(5-hydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(5-hydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4c(O)cccc4c3)CS[C@H]12.

What is the InChIKey of (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(5-hydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is TYQRVBNQOMLEBM-ZJSXRUAMSA-O. The full InChI is InChI=1S/C25H19Cl2N3O5S2/c26-15-4-5-17(27)19(8-15)36-12-20(32)28-21-23(33)30-22(25(34)35)14(11-37-24(21)30)10-29-7-6-16-13(9-29)2-1-3-18(16)31/h1-9,21,24H,10-12H2,(H2-,28,31,32,34,35)/p+1/t21-,24-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(5-hydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(5-hydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 577.49 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-3-[(5-hydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10257545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).