ethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate

C26H28F2N4O8S2 — CID 159939466

IUPACethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate
SMILESCCOC(=O)C(C)N1C(=S)COc2cc(F)c(N)cc21.CCOC(=O)C(C)N1C(=S)COc2cc(F)c([N+](=O)[O-])cc21
InChIInChI=1S/C13H13FN2O5S.C13H15FN2O3S/c1-3-20-13(17)7(2)15-10-5-9(16(18)19)8(14)4-11(10)21-6-12(15)22;1-3-18-13(17)7(2)16-10-5-9(15)8(14)4-11(10)19-6-12(16)20/h4-5,7H,3,6H2,1-2H3;4-5,7H,3,6,15H2,1-2H3
InChIKeyOARNLAGCSCMFKA-UHFFFAOYSA-N
MW626.66 g/mol
LogP4.10
Rot. Bonds7

About ethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate

ethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate (PubChem CID 159939466) has the molecular formula C26H28F2N4O8S2 and a molecular weight of 626.66 g/mol. Its IUPAC name is ethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate
PubChem CID159939466
Molecular FormulaC26H28F2N4O8S2
Molecular Weight626.66 g/mol
Exact Mass626.13
IUPAC Nameethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate
SMILESCCOC(=O)C(C)N1C(=S)COc2cc(F)c(N)cc21.CCOC(=O)C(C)N1C(=S)COc2cc(F)c([N+](=O)[O-])cc21
InChIInChI=1S/C13H13FN2O5S.C13H15FN2O3S/c1-3-20-13(17)7(2)15-10-5-9(16(18)19)8(14)4-11(10)21-6-12(15)22;1-3-18-13(17)7(2)16-10-5-9(15)8(14)4-11(10)19-6-12(16)20/h4-5,7H,3,6H2,1-2H3;4-5,7H,3,6,15H2,1-2H3
InChIKeyOARNLAGCSCMFKA-UHFFFAOYSA-N
XLogP4.10
TPSA146.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of ethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate (CID 159939466) is ethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for ethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for ethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate is CCOC(=O)C(C)N1C(=S)COc2cc(F)c(N)cc21.CCOC(=O)C(C)N1C(=S)COc2cc(F)c([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is OARNLAGCSCMFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O5S.C13H15FN2O3S/c1-3-20-13(17)7(2)15-10-5-9(16(18)19)8(14)4-11(10)21-6-12(15)22;1-3-18-13(17)7(2)16-10-5-9(15)8(14)4-11(10)19-6-12(16)20/h4-5,7H,3,6H2,1-2H3;4-5,7H,3,6,15H2,1-2H3.
What are the key properties of ethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate?
ethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 626.66 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 159939466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).