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

C32H25F2N5O2S2 — CID 164980335

IUPAC5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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)c2ccc(-c3cnc(/N=C4\C(=O)C(=O)C5C(F)CC(F)CC45)c4nsnc34)s2)cc1
InChIInChI=1S/C32H25F2N5O2S2/c1-16-3-7-19(8-4-16)39(20-9-5-17(2)6-10-20)25-12-11-24(42-25)22-15-35-32(29-27(22)37-43-38-29)36-28-21-13-18(33)14-23(34)26(21)30(40)31(28)41/h3-12,15,18,21,23,26H,13-14H2,1-2H3/b36-28-
InChIKeyGLPFROLFMNOSKC-DKJXEYTPSA-N
MW613.72 g/mol
LogP7.83
Rot. Bonds5

About 5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (PubChem CID 164980335) has the molecular formula C32H25F2N5O2S2 and a molecular weight of 613.72 g/mol. Its IUPAC name is 5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
PubChem CID164980335
Molecular FormulaC32H25F2N5O2S2
Molecular Weight613.72 g/mol
Exact Mass613.14
IUPAC Name5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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)c2ccc(-c3cnc(/N=C4\C(=O)C(=O)C5C(F)CC(F)CC45)c4nsnc34)s2)cc1
InChIInChI=1S/C32H25F2N5O2S2/c1-16-3-7-19(8-4-16)39(20-9-5-17(2)6-10-20)25-12-11-24(42-25)22-15-35-32(29-27(22)37-43-38-29)36-28-21-13-18(33)14-23(34)26(21)30(40)31(28)41/h3-12,15,18,21,23,26H,13-14H2,1-2H3/b36-28-
InChIKeyGLPFROLFMNOSKC-DKJXEYTPSA-N
XLogP7.83
TPSA88.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 57.83
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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (CID 164980335) is 5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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)c2ccc(-c3cnc(/N=C4\C(=O)C(=O)C5C(F)CC(F)CC45)c4nsnc34)s2)cc1.
What is the InChIKey of 5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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 GLPFROLFMNOSKC-DKJXEYTPSA-N. The full InChI is InChI=1S/C32H25F2N5O2S2/c1-16-3-7-19(8-4-16)39(20-9-5-17(2)6-10-20)25-12-11-24(42-25)22-15-35-32(29-27(22)37-43-38-29)36-28-21-13-18(33)14-23(34)26(21)30(40)31(28)41/h3-12,15,18,21,23,26H,13-14H2,1-2H3/b36-28-.
What are the key properties of 5,7-difluoro-3-[[7-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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 613.72 g/mol, XLogP of 7.83, 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-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-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 164980335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).