(2Z,6E,7E)-7-ethylidene-2,6-bis(thieno[3,2-b]thiophen-5-ylmethylidene)-s-indacene-1,3,5-trione

C28H14O3S4 — CID 165391687

IUPAC(2Z,6E,7E)-7-ethylidene-2,6-bis(thieno[3,2-b]thiophen-5-ylmethylidene)-s-indacene-1,3,5-trione
SMILESC/C=C1C(=C\c2cc3sccc3s2)/C(=O)c2cc3c(cc2/1)C(=O)/C(=C/c1cc2sccc2s1)C3=O
InChIInChI=1S/C28H14O3S4/c1-2-15-16-11-19-20(28(31)21(27(19)30)8-14-10-25-23(35-14)4-6-33-25)12-18(16)26(29)17(15)7-13-9-24-22(34-13)3-5-32-24/h2-12H,1H3/b15-2+,17-7+,21-8-
InChIKeyFDTWCZSHIWWXKK-JXDATKDUSA-N
MW526.69 g/mol
LogP8.38
Rot. Bonds2

About (2Z,6E,7E)-7-ethylidene-2,6-bis(thieno[3,2-b]thiophen-5-ylmethylidene)-s-indacene-1,3,5-trione

(2Z,6E,7E)-7-ethylidene-2,6-bis(thieno[3,2-b]thiophen-5-ylmethylidene)-s-indacene-1,3,5-trione (PubChem CID 165391687) has the molecular formula C28H14O3S4 and a molecular weight of 526.69 g/mol. Its IUPAC name is (2Z,6E,7E)-7-ethylidene-2,6-bis(thieno[3,2-b]thiophen-5-ylmethylidene)-s-indacene-1,3,5-trione.

Molecular Properties

Compound Name(2Z,6E,7E)-7-ethylidene-2,6-bis(thieno[3,2-b]thiophen-5-ylmethylidene)-s-indacene-1,3,5-trione
PubChem CID165391687
Molecular FormulaC28H14O3S4
Molecular Weight526.69 g/mol
Exact Mass525.98
IUPAC Name(2Z,6E,7E)-7-ethylidene-2,6-bis(thieno[3,2-b]thiophen-5-ylmethylidene)-s-indacene-1,3,5-trione
SMILESC/C=C1C(=C\c2cc3sccc3s2)/C(=O)c2cc3c(cc2/1)C(=O)/C(=C/c1cc2sccc2s1)C3=O
InChIInChI=1S/C28H14O3S4/c1-2-15-16-11-19-20(28(31)21(27(19)30)8-14-10-25-23(35-14)4-6-33-25)12-18(16)26(29)17(15)7-13-9-24-22(34-13)3-5-32-24/h2-12H,1H3/b15-2+,17-7+,21-8-
InChIKeyFDTWCZSHIWWXKK-JXDATKDUSA-N
XLogP8.38
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 58.38
H-Bond Donors ≤ 50
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,6E,7E)-7-ethylidene-2,6-bis(thieno[3,2-b]thiophen-5-ylmethylidene)-s-indacene-1,3,5-trione?
The IUPAC name of (2Z,6E,7E)-7-ethylidene-2,6-bis(thieno[3,2-b]thiophen-5-ylmethylidene)-s-indacene-1,3,5-trione (CID 165391687) is (2Z,6E,7E)-7-ethylidene-2,6-bis(thieno[3,2-b]thiophen-5-ylmethylidene)-s-indacene-1,3,5-trione.
What is the SMILES notation for (2Z,6E,7E)-7-ethylidene-2,6-bis(thieno[3,2-b]thiophen-5-ylmethylidene)-s-indacene-1,3,5-trione?
The canonical SMILES for (2Z,6E,7E)-7-ethylidene-2,6-bis(thieno[3,2-b]thiophen-5-ylmethylidene)-s-indacene-1,3,5-trione is C/C=C1C(=C\c2cc3sccc3s2)/C(=O)c2cc3c(cc2/1)C(=O)/C(=C/c1cc2sccc2s1)C3=O.
What is the InChIKey of (2Z,6E,7E)-7-ethylidene-2,6-bis(thieno[3,2-b]thiophen-5-ylmethylidene)-s-indacene-1,3,5-trione?
The InChIKey is FDTWCZSHIWWXKK-JXDATKDUSA-N. The full InChI is InChI=1S/C28H14O3S4/c1-2-15-16-11-19-20(28(31)21(27(19)30)8-14-10-25-23(35-14)4-6-33-25)12-18(16)26(29)17(15)7-13-9-24-22(34-13)3-5-32-24/h2-12H,1H3/b15-2+,17-7+,21-8-.
What are the key properties of (2Z,6E,7E)-7-ethylidene-2,6-bis(thieno[3,2-b]thiophen-5-ylmethylidene)-s-indacene-1,3,5-trione?
(2Z,6E,7E)-7-ethylidene-2,6-bis(thieno[3,2-b]thiophen-5-ylmethylidene)-s-indacene-1,3,5-trione has a molecular weight of 526.69 g/mol, XLogP of 8.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E,7E)-7-ethylidene-2,6-bis(thieno[3,2-b]thiophen-5-ylmethylidene)-s-indacene-1,3,5-trione is sourced from PubChem (CID 165391687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).