4-(2,3-dihydro-1-benzofuran-5-yl)-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-octaene

C24H14F3NOS2 — CID 10095430

IUPAC4-(2,3-dihydro-1-benzofuran-5-yl)-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-octaene
SMILESFC(F)(F)c1ccc2c(c1)Sc1ccccc1-c1sc(-c3ccc4c(c3)CCO4)nc1-2
InChIInChI=1S/C24H14F3NOS2/c25-24(26,27)15-6-7-16-20(12-15)30-19-4-2-1-3-17(19)22-21(16)28-23(31-22)14-5-8-18-13(11-14)9-10-29-18/h1-8,11-12H,9-10H2
InChIKeyZANXCRRHWOVSDC-UHFFFAOYSA-N
MW453.51 g/mol
LogP7.56
Rot. Bonds1

About 4-(2,3-dihydro-1-benzofuran-5-yl)-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-octaene

4-(2,3-dihydro-1-benzofuran-5-yl)-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-octaene (PubChem CID 10095430) has the molecular formula C24H14F3NOS2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-5-yl)-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-octaene.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-5-yl)-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-octaene
PubChem CID10095430
Molecular FormulaC24H14F3NOS2
Molecular Weight453.51 g/mol
Exact Mass453.05
IUPAC Name4-(2,3-dihydro-1-benzofuran-5-yl)-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-octaene
SMILESFC(F)(F)c1ccc2c(c1)Sc1ccccc1-c1sc(-c3ccc4c(c3)CCO4)nc1-2
InChIInChI=1S/C24H14F3NOS2/c25-24(26,27)15-6-7-16-20(12-15)30-19-4-2-1-3-17(19)22-21(16)28-23(31-22)14-5-8-18-13(11-14)9-10-29-18/h1-8,11-12H,9-10H2
InChIKeyZANXCRRHWOVSDC-UHFFFAOYSA-N
XLogP7.56
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(2,3-dihydro-1-benzofuran-5-yl)-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-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-yl)-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-octaene?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-yl)-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-octaene (CID 10095430) is 4-(2,3-dihydro-1-benzofuran-5-yl)-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-octaene.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-5-yl)-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-octaene?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-5-yl)-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-octaene is FC(F)(F)c1ccc2c(c1)Sc1ccccc1-c1sc(-c3ccc4c(c3)CCO4)nc1-2.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-5-yl)-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-octaene?
The InChIKey is ZANXCRRHWOVSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3NOS2/c25-24(26,27)15-6-7-16-20(12-15)30-19-4-2-1-3-17(19)22-21(16)28-23(31-22)14-5-8-18-13(11-14)9-10-29-18/h1-8,11-12H,9-10H2.
What are the key properties of 4-(2,3-dihydro-1-benzofuran-5-yl)-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-octaene?
4-(2,3-dihydro-1-benzofuran-5-yl)-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-octaene has a molecular weight of 453.51 g/mol, XLogP of 7.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-5-yl)-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-octaene is sourced from PubChem (CID 10095430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).