5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione

C36H27F2N5O2S2 — CID 164992555

IUPAC5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2sc(-c3cnc(/N=C4\C(=O)C(=O)C5C(F)CC(F)CC45)c4nsnc34)c3ccccc23)cc1
InChIInChI=1S/C36H27F2N5O2S2/c1-18-7-11-21(12-8-18)43(22-13-9-19(2)10-14-22)36-24-6-4-3-5-23(24)34(46-36)26-17-39-35(31-29(26)41-47-42-31)40-30-25-15-20(37)16-27(38)28(25)32(44)33(30)45/h3-14,17,20,25,27-28H,15-16H2,1-2H3/b40-30-
InChIKeyWDPZEROOFJXOPL-DFGGBBJBSA-N
MW663.78 g/mol
LogP8.98
Rot. Bonds5

About 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione

5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (PubChem CID 164992555) has the molecular formula C36H27F2N5O2S2 and a molecular weight of 663.78 g/mol. Its IUPAC name is 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.

Molecular Properties

Compound Name5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
PubChem CID164992555
Molecular FormulaC36H27F2N5O2S2
Molecular Weight663.78 g/mol
Exact Mass663.16
IUPAC Name5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2sc(-c3cnc(/N=C4\C(=O)C(=O)C5C(F)CC(F)CC45)c4nsnc34)c3ccccc23)cc1
InChIInChI=1S/C36H27F2N5O2S2/c1-18-7-11-21(12-8-18)43(22-13-9-19(2)10-14-22)36-24-6-4-3-5-23(24)34(46-36)26-17-39-35(31-29(26)41-47-42-31)40-30-25-15-20(37)16-27(38)28(25)32(44)33(30)45/h3-14,17,20,25,27-28H,15-16H2,1-2H3/b40-30-
InChIKeyWDPZEROOFJXOPL-DFGGBBJBSA-N
XLogP8.98
TPSA88.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The IUPAC name of 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (CID 164992555) is 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.
What is the SMILES notation for 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The canonical SMILES for 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cnc(/N=C4\C(=O)C(=O)C5C(F)CC(F)CC45)c4nsnc34)c3ccccc23)cc1.
What is the InChIKey of 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The InChIKey is WDPZEROOFJXOPL-DFGGBBJBSA-N. The full InChI is InChI=1S/C36H27F2N5O2S2/c1-18-7-11-21(12-8-18)43(22-13-9-19(2)10-14-22)36-24-6-4-3-5-23(24)34(46-36)26-17-39-35(31-29(26)41-47-42-31)40-30-25-15-20(37)16-27(38)28(25)32(44)33(30)45/h3-14,17,20,25,27-28H,15-16H2,1-2H3/b40-30-.
What are the key properties of 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione has a molecular weight of 663.78 g/mol, XLogP of 8.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is sourced from PubChem (CID 164992555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).