(2Z)-2-[[5-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-4-(trifluoromethyl)thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

C37H23F6NO4S3 — CID 142314890

IUPAC(2Z)-2-[[5-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-4-(trifluoromethyl)thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCCN(CC)c1ccc2c(c1)sc1cc(-c3cc(C(F)(F)F)c(-c4sc(/C=C5/C(=O)c6ccc(C(=O)O)cc6C5=O)cc4C(F)(F)F)s3)ccc12
InChIInChI=1S/C37H23F6NO4S3/c1-3-44(4-2)19-7-10-22-21-8-5-17(12-29(21)50-30(22)13-19)28-16-27(37(41,42)43)34(51-28)33-26(36(38,39)40)15-20(49-33)14-25-31(45)23-9-6-18(35(47)48)11-24(23)32(25)46/h5-16H,3-4H2,1-2H3,(H,47,48)/b25-14-
InChIKeyNNCXGNHFIRRUNF-QFEZKATASA-N
MW755.78 g/mol
LogP11.56
Rot. Bonds7

About (2Z)-2-[[5-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-4-(trifluoromethyl)thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

(2Z)-2-[[5-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-4-(trifluoromethyl)thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 142314890) has the molecular formula C37H23F6NO4S3 and a molecular weight of 755.78 g/mol. Its IUPAC name is (2Z)-2-[[5-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-4-(trifluoromethyl)thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2Z)-2-[[5-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-4-(trifluoromethyl)thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID142314890
Molecular FormulaC37H23F6NO4S3
Molecular Weight755.78 g/mol
Exact Mass755.07
IUPAC Name(2Z)-2-[[5-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-4-(trifluoromethyl)thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCCN(CC)c1ccc2c(c1)sc1cc(-c3cc(C(F)(F)F)c(-c4sc(/C=C5/C(=O)c6ccc(C(=O)O)cc6C5=O)cc4C(F)(F)F)s3)ccc12
InChIInChI=1S/C37H23F6NO4S3/c1-3-44(4-2)19-7-10-22-21-8-5-17(12-29(21)50-30(22)13-19)28-16-27(37(41,42)43)34(51-28)33-26(36(38,39)40)15-20(49-33)14-25-31(45)23-9-6-18(35(47)48)11-24(23)32(25)46/h5-16H,3-4H2,1-2H3,(H,47,48)/b25-14-
InChIKeyNNCXGNHFIRRUNF-QFEZKATASA-N
XLogP11.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.78
LogP ≤ 511.56
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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[5-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-4-(trifluoromethyl)thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2Z)-2-[[5-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-4-(trifluoromethyl)thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 142314890) is (2Z)-2-[[5-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-4-(trifluoromethyl)thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2Z)-2-[[5-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-4-(trifluoromethyl)thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2Z)-2-[[5-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-4-(trifluoromethyl)thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is CCN(CC)c1ccc2c(c1)sc1cc(-c3cc(C(F)(F)F)c(-c4sc(/C=C5/C(=O)c6ccc(C(=O)O)cc6C5=O)cc4C(F)(F)F)s3)ccc12.
What is the InChIKey of (2Z)-2-[[5-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-4-(trifluoromethyl)thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is NNCXGNHFIRRUNF-QFEZKATASA-N. The full InChI is InChI=1S/C37H23F6NO4S3/c1-3-44(4-2)19-7-10-22-21-8-5-17(12-29(21)50-30(22)13-19)28-16-27(37(41,42)43)34(51-28)33-26(36(38,39)40)15-20(49-33)14-25-31(45)23-9-6-18(35(47)48)11-24(23)32(25)46/h5-16H,3-4H2,1-2H3,(H,47,48)/b25-14-.
What are the key properties of (2Z)-2-[[5-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-4-(trifluoromethyl)thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2Z)-2-[[5-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-4-(trifluoromethyl)thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 755.78 g/mol, XLogP of 11.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[5-[5-[7-(diethylamino)dibenzothiophen-3-yl]-3-(trifluoromethyl)thiophen-2-yl]-4-(trifluoromethyl)thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 142314890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).