(6R,7R)-7-amino-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H21N3O3S2 — CID 139625132

About (6R,7R)-7-amino-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139625132) has the molecular formula C15H21N3O3S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139625132
• Molecular Formula: C15H21N3O3S2
• Molecular Weight: 355.49 g/mol
• Exact Mass: 355.10
• IUPAC Name: (6R,7R)-7-amino-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CN1CCC(S/C=C/C2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)CC1
• InChI: InChI=1S/C15H21N3O3S2/c1-17-5-2-10(3-6-17)22-7-4-9-8-23-14-11(16)13(19)18(14)12(9)15(20)21/h4,7,10-11,14H,2-3,5-6,8,16H2,1H3,(H,20,21)/b7-4+/t11-,14-/m1/s1
• InChIKey: VPJDRFMTUIVOBB-FKULILBMSA-N
• XLogP: 0.91
• TPSA: 86.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.49
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-amino-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139625132) is (6R,7R)-7-amino-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-amino-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-amino-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN1CCC(S/C=C/C2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)CC1.

What is the InChIKey of (6R,7R)-7-amino-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VPJDRFMTUIVOBB-FKULILBMSA-N. The full InChI is InChI=1S/C15H21N3O3S2/c1-17-5-2-10(3-6-17)22-7-4-9-8-23-14-11(16)13(19)18(14)12(9)15(20)21/h4,7,10-11,14H,2-3,5-6,8,16H2,1H3,(H,20,21)/b7-4+/t11-,14-/m1/s1.

What are the key properties of (6R,7R)-7-amino-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-amino-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 355.49 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139625132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).