(6S,7R)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H21N4O4S2+ — CID 54430260

About (6S,7R)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54430260) has the molecular formula C20H21N4O4S2+ and a molecular weight of 445.55 g/mol. Its IUPAC name is (6S,7R)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54430260
• Molecular Formula: C20H21N4O4S2+
• Molecular Weight: 445.55 g/mol
• Exact Mass: 445.10
• IUPAC Name: (6S,7R)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCc1ccc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4ccccc4)CS[C@@H]23)s1
• InChI: InChI=1S/C20H20N4O4S2/c21-9-14-5-4-13(30-14)8-15(25)22-16-18(26)24-17(20(27)28)12(11-29-19(16)24)10-23-6-2-1-3-7-23/h1-7,16,19H,8-11,21H2,(H-,22,25,27,28)/p+1/t16-,19+/m1/s1
• InChIKey: WGZGINIPOGGKAX-APWZRJJASA-O
• XLogP: 0.48
• TPSA: 116.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.55
LogP ≤ 5	0.48
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 (6S,7R)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54430260) is (6S,7R)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCc1ccc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4ccccc4)CS[C@@H]23)s1.

What is the InChIKey of (6S,7R)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WGZGINIPOGGKAX-APWZRJJASA-O. The full InChI is InChI=1S/C20H20N4O4S2/c21-9-14-5-4-13(30-14)8-15(25)22-16-18(26)24-17(20(27)28)12(11-29-19(16)24)10-23-6-2-1-3-7-23/h1-7,16,19H,8-11,21H2,(H-,22,25,27,28)/p+1/t16-,19+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 445.55 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54430260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).