ethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate

C17H16ClFN2O2S — CID 138680513

IUPACethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate
SMILESCCOC(=O)Cc1[nH]c(=S)n2c1[C@@H]1C[C@]1(c1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C17H16ClFN2O2S/c1-2-23-14(22)6-13-15-12-7-17(12,8-21(15)16(24)20-13)9-3-10(18)5-11(19)4-9/h3-5,12H,2,6-8H2,1H3,(H,20,24)/t12-,17+/m0/s1
InChIKeyWPABCZVGSROGFH-YVEFUNNKSA-N
MW366.85 g/mol
LogP3.88
Rot. Bonds4

About ethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate

ethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate (PubChem CID 138680513) has the molecular formula C17H16ClFN2O2S and a molecular weight of 366.85 g/mol. Its IUPAC name is ethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate
PubChem CID138680513
Molecular FormulaC17H16ClFN2O2S
Molecular Weight366.85 g/mol
Exact Mass366.06
IUPAC Nameethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate
SMILESCCOC(=O)Cc1[nH]c(=S)n2c1[C@@H]1C[C@]1(c1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C17H16ClFN2O2S/c1-2-23-14(22)6-13-15-12-7-17(12,8-21(15)16(24)20-13)9-3-10(18)5-11(19)4-9/h3-5,12H,2,6-8H2,1H3,(H,20,24)/t12-,17+/m0/s1
InChIKeyWPABCZVGSROGFH-YVEFUNNKSA-N
XLogP3.88
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
CID 154638470
ethyl 2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
CID 139293299
(2R,4S)-4-(2,5-difluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 134374013
ethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate
CID 134653093
ethyl 2-(5-chloro-2-fluoro-3-methylphenyl)acetate
CID 171028434
ethyl 2-(3,5-dichloro-2-fluorophenyl)acetate
CID 121228349
ethyl 2-[(1R,5S)-5-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-2,2-dihydroxyacetate
CID 139293227
ethyl 2-(4-chloro-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)acetate
CID 10978626
ethyl 3-(3-chloro-5-fluoroanilino)propanoate
CID 107364886
ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate
CID 171012418
3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate
CID 146002850
ethyl (E)-3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 86611645

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate (CID 138680513) is ethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate is CCOC(=O)Cc1[nH]c(=S)n2c1[C@@H]1C[C@]1(c1cc(F)cc(Cl)c1)C2.
What is the InChIKey of ethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate?
The InChIKey is WPABCZVGSROGFH-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H16ClFN2O2S/c1-2-23-14(22)6-13-15-12-7-17(12,8-21(15)16(24)20-13)9-3-10(18)5-11(19)4-9/h3-5,12H,2,6-8H2,1H3,(H,20,24)/t12-,17+/m0/s1.
What are the key properties of ethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate?
ethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate has a molecular weight of 366.85 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4S)-4-(3-chloro-5-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]acetate is sourced from PubChem (CID 138680513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).