2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(thiophene-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid

C21H22N2O6S — CID 54655132

About 2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(thiophene-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid

2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(thiophene-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid (PubChem CID 54655132) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(thiophene-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(thiophene-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
• PubChem CID: 54655132
• Molecular Formula: C21H22N2O6S
• Molecular Weight: 430.48 g/mol
• Exact Mass: 430.12
• IUPAC Name: 2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(thiophene-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
• SMILES: CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21
• InChI: InChI=1S/C21H22N2O6S/c1-23-15-6-5-13(10-19(24)25)29-17(15)11-28-16-7-4-12(9-14(16)21(23)27)22-20(26)18-3-2-8-30-18/h2-4,7-9,13,15,17H,5-6,10-11H2,1H3,(H,22,26)(H,24,25)/t13-,15-,17-/m1/s1
• InChIKey: FHKFRFOBLHJQGZ-FRFSOERESA-N
• XLogP: 2.86
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.48
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(thiophene-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid?

The IUPAC name of 2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(thiophene-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid (CID 54655132) is 2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(thiophene-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(thiophene-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(thiophene-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid is CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21.

What is the InChIKey of 2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(thiophene-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid?

The InChIKey is FHKFRFOBLHJQGZ-FRFSOERESA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-23-15-6-5-13(10-19(24)25)29-17(15)11-28-16-7-4-12(9-14(16)21(23)27)22-20(26)18-3-2-8-30-18/h2-4,7-9,13,15,17H,5-6,10-11H2,1H3,(H,22,26)(H,24,25)/t13-,15-,17-/m1/s1.

What are the key properties of 2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(thiophene-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid?

2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(thiophene-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid has a molecular weight of 430.48 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(thiophene-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid is sourced from PubChem (CID 54655132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).