(4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-4,7-dioxo-3-(thiocyanatomethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H18N2O5S2 — CID 14556040

About (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-4,7-dioxo-3-(thiocyanatomethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-4,7-dioxo-3-(thiocyanatomethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 14556040) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-4,7-dioxo-3-(thiocyanatomethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-4,7-dioxo-3-(thiocyanatomethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 14556040
• Molecular Formula: C17H18N2O5S2
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.07
• IUPAC Name: (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-4,7-dioxo-3-(thiocyanatomethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COc1ccc(COC(=O)[C@@H]2N3C(=O)C[C@H]3S(=O)C2(C)CSC#N)cc1
• InChI: InChI=1S/C17H18N2O5S2/c1-17(9-25-10-18)15(19-13(20)7-14(19)26(17)22)16(21)24-8-11-3-5-12(23-2)6-4-11/h3-6,14-15H,7-9H2,1-2H3/t14-,15+,17?,26?/m1/s1
• InChIKey: FFPXSRSSLZYWSO-JZSGUQMKSA-N
• XLogP: 1.40
• TPSA: 96.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-4,7-dioxo-3-(thiocyanatomethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-4,7-dioxo-3-(thiocyanatomethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 14556040) is (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-4,7-dioxo-3-(thiocyanatomethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-4,7-dioxo-3-(thiocyanatomethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-4,7-dioxo-3-(thiocyanatomethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COc1ccc(COC(=O)[C@@H]2N3C(=O)C[C@H]3S(=O)C2(C)CSC#N)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-4,7-dioxo-3-(thiocyanatomethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is FFPXSRSSLZYWSO-JZSGUQMKSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c1-17(9-25-10-18)15(19-13(20)7-14(19)26(17)22)16(21)24-8-11-3-5-12(23-2)6-4-11/h3-6,14-15H,7-9H2,1-2H3/t14-,15+,17?,26?/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-4,7-dioxo-3-(thiocyanatomethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

(4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-4,7-dioxo-3-(thiocyanatomethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-4,7-dioxo-3-(thiocyanatomethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 14556040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).