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

C37H22F3N5O2S2 — CID 164758923

IUPAC3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2sc(-c3ncc(/N=c4\c(=O)c(=O)c5cc(C(F)(F)F)ccc45)c4nsnc34)c3ccccc23)cc1
InChIInChI=1S/C37H22F3N5O2S2/c1-19-7-12-22(13-8-19)45(23-14-9-20(2)10-15-23)36-26-6-4-3-5-25(26)35(48-36)32-31-30(43-49-44-31)28(18-41-32)42-29-24-16-11-21(37(38,39)40)17-27(24)33(46)34(29)47/h3-18H,1-2H3/b42-29-
InChIKeySCNGDZLWZGFLSL-SENHGUMGSA-N
MW689.74 g/mol
LogP9.06
Rot. Bonds5

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

3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (PubChem CID 164758923) has the molecular formula C37H22F3N5O2S2 and a molecular weight of 689.74 g/mol. Its IUPAC name is 3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)indene-1,2-dione.

Molecular Properties

Compound Name3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
PubChem CID164758923
Molecular FormulaC37H22F3N5O2S2
Molecular Weight689.74 g/mol
Exact Mass689.12
IUPAC Name3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2sc(-c3ncc(/N=c4\c(=O)c(=O)c5cc(C(F)(F)F)ccc45)c4nsnc34)c3ccccc23)cc1
InChIInChI=1S/C37H22F3N5O2S2/c1-19-7-12-22(13-8-19)45(23-14-9-20(2)10-15-23)36-26-6-4-3-5-25(26)35(48-36)32-31-30(43-49-44-31)28(18-41-32)42-29-24-16-11-21(37(38,39)40)17-27(24)33(46)34(29)47/h3-18H,1-2H3/b42-29-
InChIKeySCNGDZLWZGFLSL-SENHGUMGSA-N
XLogP9.06
TPSA88.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.74
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?
The IUPAC name of 3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (CID 164758923) is 3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)indene-1,2-dione.
What is the SMILES notation for 3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?
The canonical SMILES for 3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)indene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3ncc(/N=c4\c(=O)c(=O)c5cc(C(F)(F)F)ccc45)c4nsnc34)c3ccccc23)cc1.
What is the InChIKey of 3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?
The InChIKey is SCNGDZLWZGFLSL-SENHGUMGSA-N. The full InChI is InChI=1S/C37H22F3N5O2S2/c1-19-7-12-22(13-8-19)45(23-14-9-20(2)10-15-23)36-26-6-4-3-5-25(26)35(48-36)32-31-30(43-49-44-31)28(18-41-32)42-29-24-16-11-21(37(38,39)40)17-27(24)33(46)34(29)47/h3-18H,1-2H3/b42-29-.
What are the key properties of 3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?
3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)indene-1,2-dione has a molecular weight of 689.74 g/mol, XLogP of 9.06, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-6-(trifluoromethyl)indene-1,2-dione is sourced from PubChem (CID 164758923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).