11-(4-chlorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione

C24H15ClF3N3O5S — CID 59241176

IUPAC11-(4-chlorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione
SMILESCc1nn(C)c2c1c1oc(=O)c(Sc3ccc(Cl)cc3)c(O)c1c(=O)n2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H15ClF3N3O5S/c1-11-16-19-17(18(32)20(23(34)35-19)37-15-9-3-12(25)4-10-15)22(33)31(21(16)30(2)29-11)13-5-7-14(8-6-13)36-24(26,27)28/h3-10,32H,1-2H3
InChIKeyPNDUCYRVMYVSEJ-UHFFFAOYSA-N
MW549.91 g/mol
LogP5.55
Rot. Bonds4

About 11-(4-chlorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione

11-(4-chlorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione (PubChem CID 59241176) has the molecular formula C24H15ClF3N3O5S and a molecular weight of 549.91 g/mol. Its IUPAC name is 11-(4-chlorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione.

Molecular Properties

Compound Name11-(4-chlorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione
PubChem CID59241176
Molecular FormulaC24H15ClF3N3O5S
Molecular Weight549.91 g/mol
Exact Mass549.04
IUPAC Name11-(4-chlorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione
SMILESCc1nn(C)c2c1c1oc(=O)c(Sc3ccc(Cl)cc3)c(O)c1c(=O)n2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H15ClF3N3O5S/c1-11-16-19-17(18(32)20(23(34)35-19)37-15-9-3-12(25)4-10-15)22(33)31(21(16)30(2)29-11)13-5-7-14(8-6-13)36-24(26,27)28/h3-10,32H,1-2H3
InChIKeyPNDUCYRVMYVSEJ-UHFFFAOYSA-N
XLogP5.55
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.91
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 11-(4-chlorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione with MolForge

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Related Compounds

11-(4-fluorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione
CID 59240775
3-(4-fluorophenyl)sulfanyl-4-hydroxy-6-(4-methoxyphenyl)-7-phenylpyrano[3,2-c]pyridine-2,5-dione
CID 59241003
3-(2-bromophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione;3-(4-chlorophenyl)sulfanyl-6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione;3-(2-fluorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione;3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione
CID 159010766
6-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methoxyphenyl)sulfanyl-8-methylpyrano[3,2-c][1,8]naphthyridine-2,5-dione
CID 59241256
3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenylpyrano[3,2-c]pyridine-2,5-dione
CID 59240956
9-(4-fluorophenyl)-5-(4-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione
CID 59241414
6-hydroxy-9-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]sulfanyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione
CID 59241963
4-hydroxy-6-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione;methyl 3-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate;methyl 4-(4-hydroxy-2,5-dioxo-6-phenylpyrano[3,2-c]quinolin-3-yl)sulfanylbenzoate
CID 161134870
5-(4-chlorophenyl)sulfanyl-6-hydroxy-10-phenyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione
CID 59241878
3-(2-fluorophenyl)sulfanyl-4-hydroxy-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione
CID 59240966
4-hydroxy-3-(3-hydroxyphenyl)sulfanyl-8-methoxy-6-phenylpyrano[3,2-c]quinoline-2,5-dione
CID 59240844
6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c][1,8]naphthyridine-2,5-dione
CID 59241763

Frequently Asked Questions

What is the IUPAC name of 11-(4-chlorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione?
The IUPAC name of 11-(4-chlorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione (CID 59241176) is 11-(4-chlorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione.
What is the SMILES notation for 11-(4-chlorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione?
The canonical SMILES for 11-(4-chlorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione is Cc1nn(C)c2c1c1oc(=O)c(Sc3ccc(Cl)cc3)c(O)c1c(=O)n2-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 11-(4-chlorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione?
The InChIKey is PNDUCYRVMYVSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N3O5S/c1-11-16-19-17(18(32)20(23(34)35-19)37-15-9-3-12(25)4-10-15)22(33)31(21(16)30(2)29-11)13-5-7-14(8-6-13)36-24(26,27)28/h3-10,32H,1-2H3.
What are the key properties of 11-(4-chlorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione?
11-(4-chlorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione has a molecular weight of 549.91 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-chlorophenyl)sulfanyl-10-hydroxy-3,5-dimethyl-7-[4-(trifluoromethoxy)phenyl]-13-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraene-8,12-dione is sourced from PubChem (CID 59241176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).