4-(furan-2-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

C16H8F3N5OS — CID 50754395

IUPAC4-(furan-2-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccco5)nc34)c12
InChIInChI=1S/C16H8F3N5OS/c1-7-5-9(16(17,18)19)21-15-10(7)11-12(26-15)14-22-13(8-3-2-4-25-8)23-24(14)6-20-11/h2-6H,1H3
InChIKeyJDLBTXLJQRBRQO-UHFFFAOYSA-N
MW375.34 g/mol
LogP4.47
Rot. Bonds1

About 4-(furan-2-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

4-(furan-2-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (PubChem CID 50754395) has the molecular formula C16H8F3N5OS and a molecular weight of 375.34 g/mol. Its IUPAC name is 4-(furan-2-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name4-(furan-2-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
PubChem CID50754395
Molecular FormulaC16H8F3N5OS
Molecular Weight375.34 g/mol
Exact Mass375.04
IUPAC Name4-(furan-2-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccco5)nc34)c12
InChIInChI=1S/C16H8F3N5OS/c1-7-5-9(16(17,18)19)21-15-10(7)11-12(26-15)14-22-13(8-3-2-4-25-8)23-24(14)6-20-11/h2-6H,1H3
InChIKeyJDLBTXLJQRBRQO-UHFFFAOYSA-N
XLogP4.47
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(furan-2-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The IUPAC name of 4-(furan-2-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (CID 50754395) is 4-(furan-2-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.
What is the SMILES notation for 4-(furan-2-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The canonical SMILES for 4-(furan-2-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccco5)nc34)c12.
What is the InChIKey of 4-(furan-2-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The InChIKey is JDLBTXLJQRBRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N5OS/c1-7-5-9(16(17,18)19)21-15-10(7)11-12(26-15)14-22-13(8-3-2-4-25-8)23-24(14)6-20-11/h2-6H,1H3.
What are the key properties of 4-(furan-2-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
4-(furan-2-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene has a molecular weight of 375.34 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is sourced from PubChem (CID 50754395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).