4-[5-[(4-chlorophenoxy)methyl]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

C23H13ClF3N5O2S — CID 19589243

IUPAC4-[5-[(4-chlorophenoxy)methyl]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(-c5ccc(COc6ccc(Cl)cc6)o5)nc34)c12
InChIInChI=1S/C23H13ClF3N5O2S/c1-11-8-16(23(25,26)27)29-22-17(11)18-19(35-22)21-30-20(31-32(21)10-28-18)15-7-6-14(34-15)9-33-13-4-2-12(24)3-5-13/h2-8,10H,9H2,1H3
InChIKeyDINGFFBAPNOYDN-UHFFFAOYSA-N
MW515.90 g/mol
LogP6.71
Rot. Bonds4

About 4-[5-[(4-chlorophenoxy)methyl]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-[5-[(4-chlorophenoxy)methyl]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 19589243) has the molecular formula C23H13ClF3N5O2S and a molecular weight of 515.90 g/mol. Its IUPAC name is 4-[5-[(4-chlorophenoxy)methyl]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-[5-[(4-chlorophenoxy)methyl]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 CID19589243
Molecular FormulaC23H13ClF3N5O2S
Molecular Weight515.90 g/mol
Exact Mass515.04
IUPAC Name4-[5-[(4-chlorophenoxy)methyl]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(-c5ccc(COc6ccc(Cl)cc6)o5)nc34)c12
InChIInChI=1S/C23H13ClF3N5O2S/c1-11-8-16(23(25,26)27)29-22-17(11)18-19(35-22)21-30-20(31-32(21)10-28-18)15-7-6-14(34-15)9-33-13-4-2-12(24)3-5-13/h2-8,10H,9H2,1H3
InChIKeyDINGFFBAPNOYDN-UHFFFAOYSA-N
XLogP6.71
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.90
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(4-chlorophenoxy)methyl]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-[5-[(4-chlorophenoxy)methyl]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-[5-[(4-chlorophenoxy)methyl]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 19589243) is 4-[5-[(4-chlorophenoxy)methyl]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-[5-[(4-chlorophenoxy)methyl]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-[5-[(4-chlorophenoxy)methyl]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(-c5ccc(COc6ccc(Cl)cc6)o5)nc34)c12.
What is the InChIKey of 4-[5-[(4-chlorophenoxy)methyl]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 DINGFFBAPNOYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF3N5O2S/c1-11-8-16(23(25,26)27)29-22-17(11)18-19(35-22)21-30-20(31-32(21)10-28-18)15-7-6-14(34-15)9-33-13-4-2-12(24)3-5-13/h2-8,10H,9H2,1H3.
What are the key properties of 4-[5-[(4-chlorophenoxy)methyl]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-[5-[(4-chlorophenoxy)methyl]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 515.90 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chlorophenoxy)methyl]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 19589243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).