(2Z)-2-[[2-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-2-methyl-3-(trifluoromethyl)-3H-thiophen-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

C38H27F6NO4S3 — CID 162607602

IUPAC(2Z)-2-[[2-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-2-methyl-3-(trifluoromethyl)-3H-thiophen-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCCN(CC)c1ccc2c(c1)sc1cc(-c3cc(C(F)(F)F)c(C4(C)SC(/C=C5/C(=O)c6ccc(C(=O)O)cc6C5=O)=CC4C(F)(F)F)s3)ccc12
InChIInChI=1S/C38H27F6NO4S3/c1-4-45(5-2)20-8-11-23-22-9-6-18(13-29(22)50-30(23)14-20)28-17-27(37(39,40)41)34(51-28)36(3)31(38(42,43)44)16-21(52-36)15-26-32(46)24-10-7-19(35(48)49)12-25(24)33(26)47/h6-17,31H,4-5H2,1-3H3,(H,48,49)/b26-15-
InChIKeyZSNXTZQXCIEWJU-YSMPRRRNSA-N
MW771.83 g/mol
LogP11.38
Rot. Bonds7

About (2Z)-2-[[2-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-2-methyl-3-(trifluoromethyl)-3H-thiophen-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

(2Z)-2-[[2-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-2-methyl-3-(trifluoromethyl)-3H-thiophen-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 162607602) has the molecular formula C38H27F6NO4S3 and a molecular weight of 771.83 g/mol. Its IUPAC name is (2Z)-2-[[2-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-2-methyl-3-(trifluoromethyl)-3H-thiophen-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2Z)-2-[[2-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-2-methyl-3-(trifluoromethyl)-3H-thiophen-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID162607602
Molecular FormulaC38H27F6NO4S3
Molecular Weight771.83 g/mol
Exact Mass771.10
IUPAC Name(2Z)-2-[[2-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-2-methyl-3-(trifluoromethyl)-3H-thiophen-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCCN(CC)c1ccc2c(c1)sc1cc(-c3cc(C(F)(F)F)c(C4(C)SC(/C=C5/C(=O)c6ccc(C(=O)O)cc6C5=O)=CC4C(F)(F)F)s3)ccc12
InChIInChI=1S/C38H27F6NO4S3/c1-4-45(5-2)20-8-11-23-22-9-6-18(13-29(22)50-30(23)14-20)28-17-27(37(39,40)41)34(51-28)36(3)31(38(42,43)44)16-21(52-36)15-26-32(46)24-10-7-19(35(48)49)12-25(24)33(26)47/h6-17,31H,4-5H2,1-3H3,(H,48,49)/b26-15-
InChIKeyZSNXTZQXCIEWJU-YSMPRRRNSA-N
XLogP11.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.83
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2Z)-2-[[2-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-2-methyl-3-(trifluoromethyl)-3H-thiophen-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[2-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-2-methyl-3-(trifluoromethyl)-3H-thiophen-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2Z)-2-[[2-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-2-methyl-3-(trifluoromethyl)-3H-thiophen-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 162607602) is (2Z)-2-[[2-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-2-methyl-3-(trifluoromethyl)-3H-thiophen-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2Z)-2-[[2-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-2-methyl-3-(trifluoromethyl)-3H-thiophen-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2Z)-2-[[2-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-2-methyl-3-(trifluoromethyl)-3H-thiophen-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is CCN(CC)c1ccc2c(c1)sc1cc(-c3cc(C(F)(F)F)c(C4(C)SC(/C=C5/C(=O)c6ccc(C(=O)O)cc6C5=O)=CC4C(F)(F)F)s3)ccc12.
What is the InChIKey of (2Z)-2-[[2-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-2-methyl-3-(trifluoromethyl)-3H-thiophen-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is ZSNXTZQXCIEWJU-YSMPRRRNSA-N. The full InChI is InChI=1S/C38H27F6NO4S3/c1-4-45(5-2)20-8-11-23-22-9-6-18(13-29(22)50-30(23)14-20)28-17-27(37(39,40)41)34(51-28)36(3)31(38(42,43)44)16-21(52-36)15-26-32(46)24-10-7-19(35(48)49)12-25(24)33(26)47/h6-17,31H,4-5H2,1-3H3,(H,48,49)/b26-15-.
What are the key properties of (2Z)-2-[[2-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-2-methyl-3-(trifluoromethyl)-3H-thiophen-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2Z)-2-[[2-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-2-methyl-3-(trifluoromethyl)-3H-thiophen-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 771.83 g/mol, XLogP of 11.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[2-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-2-methyl-3-(trifluoromethyl)-3H-thiophen-5-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 162607602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).