(5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H16N6O5S — CID 10253214

IUPAC(5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCOC(=O)N1CCc2c(cnc3nc(/C=C4/C(=O)N5C(C(=O)O)=CS[C@H]45)nn23)C1
InChIInChI=1S/C18H16N6O5S/c1-2-29-18(28)22-4-3-11-9(7-22)6-19-17-20-13(21-24(11)17)5-10-14(25)23-12(16(26)27)8-30-15(10)23/h5-6,8,15H,2-4,7H2,1H3,(H,26,27)/b10-5-/t15-/m1/s1
InChIKeyIAUJWOFPTCUPKI-WSVPDTOYSA-N
MW428.43 g/mol
LogP0.86
Rot. Bonds3

About (5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10253214) has the molecular formula C18H16N6O5S and a molecular weight of 428.43 g/mol. Its IUPAC name is (5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID10253214
Molecular FormulaC18H16N6O5S
Molecular Weight428.43 g/mol
Exact Mass428.09
IUPAC Name(5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCOC(=O)N1CCc2c(cnc3nc(/C=C4/C(=O)N5C(C(=O)O)=CS[C@H]45)nn23)C1
InChIInChI=1S/C18H16N6O5S/c1-2-29-18(28)22-4-3-11-9(7-22)6-19-17-20-13(21-24(11)17)5-10-14(25)23-12(16(26)27)8-30-15(10)23/h5-6,8,15H,2-4,7H2,1H3,(H,26,27)/b10-5-/t15-/m1/s1
InChIKeyIAUJWOFPTCUPKI-WSVPDTOYSA-N
XLogP0.86
TPSA130.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

ethyl 4-formyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxylate
CID 87549713
(5R,6Z)-6-[(7-methyl-1,8,10,12-tetrazatricyclo[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 10452183
(5R)-6-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67901816
(5R)-6-[(1-methylpyrazol-3-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67901780
6-[[5-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 74085453
(5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 71314127
(5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70435540
(5R)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 68703594
(5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67826064
1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one
CID 90628278
cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628304
2-(1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)acetic acid
CID 103201012

Frequently Asked Questions

What is the IUPAC name of (5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10253214) is (5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCOC(=O)N1CCc2c(cnc3nc(/C=C4/C(=O)N5C(C(=O)O)=CS[C@H]45)nn23)C1.
What is the InChIKey of (5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is IAUJWOFPTCUPKI-WSVPDTOYSA-N. The full InChI is InChI=1S/C18H16N6O5S/c1-2-29-18(28)22-4-3-11-9(7-22)6-19-17-20-13(21-24(11)17)5-10-14(25)23-12(16(26)27)8-30-15(10)23/h5-6,8,15H,2-4,7H2,1H3,(H,26,27)/b10-5-/t15-/m1/s1.
What are the key properties of (5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 428.43 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10253214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).