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

C33H26F3N5O2S2 — CID 164980336

IUPAC3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(/N=C4\C(=O)C(=O)C5CC(C(F)(F)F)CCC45)c4nsnc34)s2)cc1
InChIInChI=1S/C33H26F3N5O2S2/c1-17-3-8-20(9-4-17)41(21-10-5-18(2)6-11-21)26-14-13-25(44-26)24-16-37-32(29-27(24)39-45-40-29)38-28-22-12-7-19(33(34,35)36)15-23(22)30(42)31(28)43/h3-6,8-11,13-14,16,19,22-23H,7,12,15H2,1-2H3/b38-28-
InChIKeyNMRGTLMODSGWQX-AWYAZMPSSA-N
MW645.73 g/mol
LogP8.72
Rot. Bonds5

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

3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (PubChem CID 164980336) has the molecular formula C33H26F3N5O2S2 and a molecular weight of 645.73 g/mol. Its IUPAC name is 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.

Molecular Properties

Compound Name3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
PubChem CID164980336
Molecular FormulaC33H26F3N5O2S2
Molecular Weight645.73 g/mol
Exact Mass645.15
IUPAC Name3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(/N=C4\C(=O)C(=O)C5CC(C(F)(F)F)CCC45)c4nsnc34)s2)cc1
InChIInChI=1S/C33H26F3N5O2S2/c1-17-3-8-20(9-4-17)41(21-10-5-18(2)6-11-21)26-14-13-25(44-26)24-16-37-32(29-27(24)39-45-40-29)38-28-22-12-7-19(33(34,35)36)15-23(22)30(42)31(28)43/h3-6,8-11,13-14,16,19,22-23H,7,12,15H2,1-2H3/b38-28-
InChIKeyNMRGTLMODSGWQX-AWYAZMPSSA-N
XLogP8.72
TPSA88.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.73
LogP ≤ 58.72
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 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The IUPAC name of 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (CID 164980336) is 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.
What is the SMILES notation for 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The canonical SMILES for 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnc(/N=C4\C(=O)C(=O)C5CC(C(F)(F)F)CCC45)c4nsnc34)s2)cc1.
What is the InChIKey of 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The InChIKey is NMRGTLMODSGWQX-AWYAZMPSSA-N. The full InChI is InChI=1S/C33H26F3N5O2S2/c1-17-3-8-20(9-4-17)41(21-10-5-18(2)6-11-21)26-14-13-25(44-26)24-16-37-32(29-27(24)39-45-40-29)38-28-22-12-7-19(33(34,35)36)15-23(22)30(42)31(28)43/h3-6,8-11,13-14,16,19,22-23H,7,12,15H2,1-2H3/b38-28-.
What are the key properties of 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione has a molecular weight of 645.73 g/mol, XLogP of 8.72, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-6-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is sourced from PubChem (CID 164980336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).