ethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate

C19H12F3NO3S2 — CID 69370673

IUPACethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate
SMILESCCOC(=O)Oc1nc2c(s1)-c1ccccc1Sc1cc(C(F)(F)F)ccc1-2
InChIInChI=1S/C19H12F3NO3S2/c1-2-25-18(24)26-17-23-15-11-8-7-10(19(20,21)22)9-14(11)27-13-6-4-3-5-12(13)16(15)28-17/h3-9H,2H2,1H3
InChIKeyHQBLIEOXUBWCBS-UHFFFAOYSA-N
MW423.44 g/mol
LogP6.50
Rot. Bonds2

About ethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate

ethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate (PubChem CID 69370673) has the molecular formula C19H12F3NO3S2 and a molecular weight of 423.44 g/mol. Its IUPAC name is ethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate
PubChem CID69370673
Molecular FormulaC19H12F3NO3S2
Molecular Weight423.44 g/mol
Exact Mass423.02
IUPAC Nameethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate
SMILESCCOC(=O)Oc1nc2c(s1)-c1ccccc1Sc1cc(C(F)(F)F)ccc1-2
InChIInChI=1S/C19H12F3NO3S2/c1-2-25-18(24)26-17-23-15-11-8-7-10(19(20,21)22)9-14(11)27-13-6-4-3-5-12(13)16(15)28-17/h3-9H,2H2,1H3
InChIKeyHQBLIEOXUBWCBS-UHFFFAOYSA-N
XLogP6.50
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate?
The IUPAC name of ethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate (CID 69370673) is ethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate.
What is the SMILES notation for ethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate?
The canonical SMILES for ethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate is CCOC(=O)Oc1nc2c(s1)-c1ccccc1Sc1cc(C(F)(F)F)ccc1-2.
What is the InChIKey of ethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate?
The InChIKey is HQBLIEOXUBWCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO3S2/c1-2-25-18(24)26-17-23-15-11-8-7-10(19(20,21)22)9-14(11)27-13-6-4-3-5-12(13)16(15)28-17/h3-9H,2H2,1H3.
What are the key properties of ethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate?
ethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate has a molecular weight of 423.44 g/mol, XLogP of 6.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate is sourced from PubChem (CID 69370673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).