(2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate

C20H23N2O6S- — CID 7312133

About (2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate

(2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate (PubChem CID 7312133) has the molecular formula C20H23N2O6S- and a molecular weight of 419.48 g/mol. Its IUPAC name is (2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: (2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate
• PubChem CID: 7312133
• Molecular Formula: C20H23N2O6S-
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.13
• IUPAC Name: (2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate
• SMILES: CCOc1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)ccc1O[C@@H](C)C(=O)[O-]
• InChI: InChI=1S/C20H24N2O6S/c1-5-21-17(23)14(18(24)22(6-2)20(21)29)10-13-8-9-15(16(11-13)27-7-3)28-12(4)19(25)26/h8-12H,5-7H2,1-4H3,(H,25,26)/p-1/t12-/m0/s1
• InChIKey: RDFIZUVNHBCRQY-LBPRGKRZSA-M
• XLogP: 0.98
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate?

The IUPAC name of (2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate (CID 7312133) is (2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate.

What is the SMILES notation for (2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate?

The canonical SMILES for (2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate is CCOc1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)ccc1O[C@@H](C)C(=O)[O-].

What is the InChIKey of (2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate?

The InChIKey is RDFIZUVNHBCRQY-LBPRGKRZSA-M. The full InChI is InChI=1S/C20H24N2O6S/c1-5-21-17(23)14(18(24)22(6-2)20(21)29)10-13-8-9-15(16(11-13)27-7-3)28-12(4)19(25)26/h8-12H,5-7H2,1-4H3,(H,25,26)/p-1/t12-/m0/s1.

What are the key properties of (2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate?

(2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate has a molecular weight of 419.48 g/mol, XLogP of 0.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]propanoate is sourced from PubChem (CID 7312133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).