(2E,4E,5E)-4-ethylidene-2-[[2-[(Z)-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenecyclopentylidene]methyl]thieno[2,3-f][1]benzothiol-6-yl]methylidene]-5-prop-2-enylidenecyclopentane-1,3-dione

C32H22O4S2 — CID 167064596

IUPAC(2E,4E,5E)-4-ethylidene-2-[[2-[(Z)-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenecyclopentylidene]methyl]thieno[2,3-f][1]benzothiol-6-yl]methylidene]-5-prop-2-enylidenecyclopentane-1,3-dione
SMILESC=C/C=C1/C(=O)/C(=C\c2cc3cc4sc(/C=C5\C(=O)C(=C/C)/C(=C\C=C)C5=O)cc4cc3s2)C(=O)/C1=C/C
InChIInChI=1S/C32H22O4S2/c1-5-9-23-21(7-3)29(33)25(31(23)35)15-19-11-17-13-28-18(14-27(17)37-19)12-20(38-28)16-26-30(34)22(8-4)24(10-6-2)32(26)36/h5-16H,1-2H2,3-4H3/b21-7+,22-8+,23-9+,24-10+,25-15-,26-16+
InChIKeyLPUGYXBRGMSBBJ-WIWOMWRRSA-N
MW534.66 g/mol
LogP7.30
Rot. Bonds4

About (2E,4E,5E)-4-ethylidene-2-[[2-[(Z)-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenecyclopentylidene]methyl]thieno[2,3-f][1]benzothiol-6-yl]methylidene]-5-prop-2-enylidenecyclopentane-1,3-dione

(2E,4E,5E)-4-ethylidene-2-[[2-[(Z)-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenecyclopentylidene]methyl]thieno[2,3-f][1]benzothiol-6-yl]methylidene]-5-prop-2-enylidenecyclopentane-1,3-dione (PubChem CID 167064596) has the molecular formula C32H22O4S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is (2E,4E,5E)-4-ethylidene-2-[[2-[(Z)-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenecyclopentylidene]methyl]thieno[2,3-f][1]benzothiol-6-yl]methylidene]-5-prop-2-enylidenecyclopentane-1,3-dione.

Molecular Properties

Compound Name(2E,4E,5E)-4-ethylidene-2-[[2-[(Z)-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenecyclopentylidene]methyl]thieno[2,3-f][1]benzothiol-6-yl]methylidene]-5-prop-2-enylidenecyclopentane-1,3-dione
PubChem CID167064596
Molecular FormulaC32H22O4S2
Molecular Weight534.66 g/mol
Exact Mass534.10
IUPAC Name(2E,4E,5E)-4-ethylidene-2-[[2-[(Z)-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenecyclopentylidene]methyl]thieno[2,3-f][1]benzothiol-6-yl]methylidene]-5-prop-2-enylidenecyclopentane-1,3-dione
SMILESC=C/C=C1/C(=O)/C(=C\c2cc3cc4sc(/C=C5\C(=O)C(=C/C)/C(=C\C=C)C5=O)cc4cc3s2)C(=O)/C1=C/C
InChIInChI=1S/C32H22O4S2/c1-5-9-23-21(7-3)29(33)25(31(23)35)15-19-11-17-13-28-18(14-27(17)37-19)12-20(38-28)16-26-30(34)22(8-4)24(10-6-2)32(26)36/h5-16H,1-2H2,3-4H3/b21-7+,22-8+,23-9+,24-10+,25-15-,26-16+
InChIKeyLPUGYXBRGMSBBJ-WIWOMWRRSA-N
XLogP7.30
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', '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 (2E,4E,5E)-4-ethylidene-2-[[2-[(Z)-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenecyclopentylidene]methyl]thieno[2,3-f][1]benzothiol-6-yl]methylidene]-5-prop-2-enylidenecyclopentane-1,3-dione?
The IUPAC name of (2E,4E,5E)-4-ethylidene-2-[[2-[(Z)-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenecyclopentylidene]methyl]thieno[2,3-f][1]benzothiol-6-yl]methylidene]-5-prop-2-enylidenecyclopentane-1,3-dione (CID 167064596) is (2E,4E,5E)-4-ethylidene-2-[[2-[(Z)-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenecyclopentylidene]methyl]thieno[2,3-f][1]benzothiol-6-yl]methylidene]-5-prop-2-enylidenecyclopentane-1,3-dione.
What is the SMILES notation for (2E,4E,5E)-4-ethylidene-2-[[2-[(Z)-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenecyclopentylidene]methyl]thieno[2,3-f][1]benzothiol-6-yl]methylidene]-5-prop-2-enylidenecyclopentane-1,3-dione?
The canonical SMILES for (2E,4E,5E)-4-ethylidene-2-[[2-[(Z)-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenecyclopentylidene]methyl]thieno[2,3-f][1]benzothiol-6-yl]methylidene]-5-prop-2-enylidenecyclopentane-1,3-dione is C=C/C=C1/C(=O)/C(=C\c2cc3cc4sc(/C=C5\C(=O)C(=C/C)/C(=C\C=C)C5=O)cc4cc3s2)C(=O)/C1=C/C.
What is the InChIKey of (2E,4E,5E)-4-ethylidene-2-[[2-[(Z)-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenecyclopentylidene]methyl]thieno[2,3-f][1]benzothiol-6-yl]methylidene]-5-prop-2-enylidenecyclopentane-1,3-dione?
The InChIKey is LPUGYXBRGMSBBJ-WIWOMWRRSA-N. The full InChI is InChI=1S/C32H22O4S2/c1-5-9-23-21(7-3)29(33)25(31(23)35)15-19-11-17-13-28-18(14-27(17)37-19)12-20(38-28)16-26-30(34)22(8-4)24(10-6-2)32(26)36/h5-16H,1-2H2,3-4H3/b21-7+,22-8+,23-9+,24-10+,25-15-,26-16+.
What are the key properties of (2E,4E,5E)-4-ethylidene-2-[[2-[(Z)-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenecyclopentylidene]methyl]thieno[2,3-f][1]benzothiol-6-yl]methylidene]-5-prop-2-enylidenecyclopentane-1,3-dione?
(2E,4E,5E)-4-ethylidene-2-[[2-[(Z)-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenecyclopentylidene]methyl]thieno[2,3-f][1]benzothiol-6-yl]methylidene]-5-prop-2-enylidenecyclopentane-1,3-dione has a molecular weight of 534.66 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,5E)-4-ethylidene-2-[[2-[(Z)-[(3E,4E)-3-ethylidene-2,5-dioxo-4-prop-2-enylidenecyclopentylidene]methyl]thieno[2,3-f][1]benzothiol-6-yl]methylidene]-5-prop-2-enylidenecyclopentane-1,3-dione is sourced from PubChem (CID 167064596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).