(7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[[2-thiophen-2-yl-2-(2,2,2-trifluoroethylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H20F3N5O6S3 — CID 70622768

About (7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[[2-thiophen-2-yl-2-(2,2,2-trifluoroethylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[[2-thiophen-2-yl-2-(2,2,2-trifluoroethylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70622768) has the molecular formula C22H20F3N5O6S3 and a molecular weight of 603.63 g/mol. Its IUPAC name is (7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[[2-thiophen-2-yl-2-(2,2,2-trifluoroethylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[[2-thiophen-2-yl-2-(2,2,2-trifluoroethylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70622768
• Molecular Formula: C22H20F3N5O6S3
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.05
• IUPAC Name: (7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[[2-thiophen-2-yl-2-(2,2,2-trifluoroethylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(NCC(F)(F)F)NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cccc[n+]3[O-])CSC12)c1cccs1
• InChI: InChI=1S/C22H20F3N5O6S3/c23-22(24,25)10-26-21(35)28-14(12-4-3-7-37-12)17(31)27-15-18(32)30-16(20(33)34)11(9-39-19(15)30)8-38-13-5-1-2-6-29(13)36/h1-7,14-15,19H,8-10H2,(H,27,31)(H,33,34)(H2,26,28,35)/t14?,15-,19?/m1/s1
• InChIKey: YAJAIERJIPVCFV-XAUUPUKJSA-N
• XLogP: 1.82
• TPSA: 154.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[[2-thiophen-2-yl-2-(2,2,2-trifluoroethylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[[2-thiophen-2-yl-2-(2,2,2-trifluoroethylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70622768) is (7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[[2-thiophen-2-yl-2-(2,2,2-trifluoroethylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[[2-thiophen-2-yl-2-(2,2,2-trifluoroethylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[[2-thiophen-2-yl-2-(2,2,2-trifluoroethylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(NCC(F)(F)F)NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cccc[n+]3[O-])CSC12)c1cccs1.

What is the InChIKey of (7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[[2-thiophen-2-yl-2-(2,2,2-trifluoroethylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YAJAIERJIPVCFV-XAUUPUKJSA-N. The full InChI is InChI=1S/C22H20F3N5O6S3/c23-22(24,25)10-26-21(35)28-14(12-4-3-7-37-12)17(31)27-15-18(32)30-16(20(33)34)11(9-39-19(15)30)8-38-13-5-1-2-6-29(13)36/h1-7,14-15,19H,8-10H2,(H,27,31)(H,33,34)(H2,26,28,35)/t14?,15-,19?/m1/s1.

What are the key properties of (7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[[2-thiophen-2-yl-2-(2,2,2-trifluoroethylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[[2-thiophen-2-yl-2-(2,2,2-trifluoroethylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 603.63 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-7-[[2-thiophen-2-yl-2-(2,2,2-trifluoroethylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70622768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).