ethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate

C18H12FNO2S2 — CID 10406045

IUPACethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate
SMILESCCOC(=O)c1nc2c(s1)-c1ccccc1Sc1ccc(F)cc1-2
InChIInChI=1S/C18H12FNO2S2/c1-2-22-18(21)17-20-15-12-9-10(19)7-8-14(12)23-13-6-4-3-5-11(13)16(15)24-17/h3-9H,2H2,1H3
InChIKeyZCYRHWMGMZHLGA-UHFFFAOYSA-N
MW357.43 g/mol
LogP5.26
Rot. Bonds2

About ethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate

ethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate (PubChem CID 10406045) has the molecular formula C18H12FNO2S2 and a molecular weight of 357.43 g/mol. Its IUPAC name is ethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate
PubChem CID10406045
Molecular FormulaC18H12FNO2S2
Molecular Weight357.43 g/mol
Exact Mass357.03
IUPAC Nameethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate
SMILESCCOC(=O)c1nc2c(s1)-c1ccccc1Sc1ccc(F)cc1-2
InChIInChI=1S/C18H12FNO2S2/c1-2-22-18(21)17-20-15-12-9-10(19)7-8-14(12)23-13-6-4-3-5-11(13)16(15)24-17/h3-9H,2H2,1H3
InChIKeyZCYRHWMGMZHLGA-UHFFFAOYSA-N
XLogP5.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.43
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate?
The IUPAC name of ethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate (CID 10406045) is ethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate.
What is the SMILES notation for ethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate?
The canonical SMILES for ethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate is CCOC(=O)c1nc2c(s1)-c1ccccc1Sc1ccc(F)cc1-2.
What is the InChIKey of ethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate?
The InChIKey is ZCYRHWMGMZHLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO2S2/c1-2-22-18(21)17-20-15-12-9-10(19)7-8-14(12)23-13-6-4-3-5-11(13)16(15)24-17/h3-9H,2H2,1H3.
What are the key properties of ethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate?
ethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate is sourced from PubChem (CID 10406045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).