(6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H16N4O4S — CID 10317852

IUPAC(6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCOc1nc2nc(/C=C3\C(=O)N4C(C(=O)O)=CSC34)cn2c2c1CCC2
InChIInChI=1S/C18H16N4O4S/c1-2-26-14-10-4-3-5-12(10)21-7-9(19-18(21)20-14)6-11-15(23)22-13(17(24)25)8-27-16(11)22/h6-8,16H,2-5H2,1H3,(H,24,25)/b11-6+
InChIKeyDJYWQLJIUJQVGX-IZZDOVSWSA-N
MW384.42 g/mol
LogP1.84
Rot. Bonds4

About (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10317852) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID10317852
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name(6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCOc1nc2nc(/C=C3\C(=O)N4C(C(=O)O)=CSC34)cn2c2c1CCC2
InChIInChI=1S/C18H16N4O4S/c1-2-26-14-10-4-3-5-12(10)21-7-9(19-18(21)20-14)6-11-15(23)22-13(17(24)25)8-27-16(11)22/h6-8,16H,2-5H2,1H3,(H,24,25)/b11-6+
InChIKeyDJYWQLJIUJQVGX-IZZDOVSWSA-N
XLogP1.84
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10317852) is (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCOc1nc2nc(/C=C3\C(=O)N4C(C(=O)O)=CSC34)cn2c2c1CCC2.
What is the InChIKey of (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is DJYWQLJIUJQVGX-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-2-26-14-10-4-3-5-12(10)21-7-9(19-18(21)20-14)6-11-15(23)22-13(17(24)25)8-27-16(11)22/h6-8,16H,2-5H2,1H3,(H,24,25)/b11-6+.
What are the key properties of (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 384.42 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10317852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).