disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C32H28FN5Na2O9S2 — CID 70296489

About disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70296489) has the molecular formula C32H28FN5Na2O9S2 and a molecular weight of 755.71 g/mol. Its IUPAC name is disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70296489
• Molecular Formula: C32H28FN5Na2O9S2
• Molecular Weight: 755.71 g/mol
• Exact Mass: 755.11
• IUPAC Name: disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)CS[C@H]12.[Na+].[Na+]
• InChI: InChI=1S/C32H30FN5O9S2.2Na/c33-21-11-19-22(37(17-3-4-17)13-20(27(19)40)30(42)43)12-23(21)35-5-7-36(8-6-35)32(46)47-14-16-15-49-29-25(28(41)38(29)26(16)31(44)45)34-24(39)10-18-2-1-9-48-18;;/h1-2,9,11-13,17,25,29H,3-8,10,14-15H2,(H,34,39)(H,42,43)(H,44,45);;/q;2*+1/p-2/t25-,29-;;/m1../s1
• InChIKey: OMFMXPCXHCEHNM-MJVJOVECSA-L
• XLogP: -6.19
• TPSA: 184.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.71
LogP ≤ 5	-6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70296489) is disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)CS[C@H]12.[Na+].[Na+].

What is the InChIKey of disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is OMFMXPCXHCEHNM-MJVJOVECSA-L. The full InChI is InChI=1S/C32H30FN5O9S2.2Na/c33-21-11-19-22(37(17-3-4-17)13-20(27(19)40)30(42)43)12-23(21)35-5-7-36(8-6-35)32(46)47-14-16-15-49-29-25(28(41)38(29)26(16)31(44)45)34-24(39)10-18-2-1-9-48-18;;/h1-2,9,11-13,17,25,29H,3-8,10,14-15H2,(H,34,39)(H,42,43)(H,44,45);;/q;2*+1/p-2/t25-,29-;;/m1../s1.

What are the key properties of disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 755.71 g/mol, XLogP of -6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(6R,7R)-3-[[4-(3-carboxylato-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70296489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).