N-[(6S)-3-methylidene-8-oxo-2-(pyrrolidine-1-carbonyl)-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide

About N-[(6S)-3-methylidene-8-oxo-2-(pyrrolidine-1-carbonyl)-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide

N-[(6S)-3-methylidene-8-oxo-2-(pyrrolidine-1-carbonyl)-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide (PubChem CID 70631388) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[(6S)-3-methylidene-8-oxo-2-(pyrrolidine-1-carbonyl)-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide.

Molecular Properties

Compound Name	N-[(6S)-3-methylidene-8-oxo-2-(pyrrolidine-1-carbonyl)-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide
PubChem CID	70631388
Molecular Formula	C20H23N3O4S
Molecular Weight	401.49 g/mol
Exact Mass	401.14
IUPAC Name	N-[(6S)-3-methylidene-8-oxo-2-(pyrrolidine-1-carbonyl)-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide
SMILES	C=C1CS[C@H]2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)N1CCCC1
InChI	InChI=1S/C20H23N3O4S/c1-13-12-28-20-16(21-15(24)11-27-14-7-3-2-4-8-14)18(25)23(20)17(13)19(26)22-9-5-6-10-22/h2-4,7-8,16-17,20H,1,5-6,9-12H2,(H,21,24)/t16?,17?,20-/m0/s1
InChIKey	BDWISTJDXBFXGX-UHYCVJNDSA-N
XLogP	1.01
TPSA	78.95 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-methylidene-8-oxo-2-(pyrrolidine-1-carbonyl)-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide?

The IUPAC name of N-[(6S)-3-methylidene-8-oxo-2-(pyrrolidine-1-carbonyl)-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide (CID 70631388) is N-[(6S)-3-methylidene-8-oxo-2-(pyrrolidine-1-carbonyl)-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide.

What is the SMILES notation for N-[(6S)-3-methylidene-8-oxo-2-(pyrrolidine-1-carbonyl)-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide?

The canonical SMILES for N-[(6S)-3-methylidene-8-oxo-2-(pyrrolidine-1-carbonyl)-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide is C=C1CS[C@H]2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)N1CCCC1.

What is the InChIKey of N-[(6S)-3-methylidene-8-oxo-2-(pyrrolidine-1-carbonyl)-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide?

The InChIKey is BDWISTJDXBFXGX-UHYCVJNDSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-13-12-28-20-16(21-15(24)11-27-14-7-3-2-4-8-14)18(25)23(20)17(13)19(26)22-9-5-6-10-22/h2-4,7-8,16-17,20H,1,5-6,9-12H2,(H,21,24)/t16?,17?,20-/m0/s1.

What are the key properties of N-[(6S)-3-methylidene-8-oxo-2-(pyrrolidine-1-carbonyl)-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide?

N-[(6S)-3-methylidene-8-oxo-2-(pyrrolidine-1-carbonyl)-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide has a molecular weight of 401.49 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-3-methylidene-8-oxo-2-(pyrrolidine-1-carbonyl)-5-thia-1-azabicyclo[4.2.0]octan-7-yl]-2-phenoxyacetamide is sourced from PubChem (CID 70631388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).