2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-thiophen-2-yl-4-(1-thiophen-2-ylpyridin-1-ium-4-yl)pyridin-1-ium

C40H29N2O6S4+ — CID 91182200

IUPAC2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-thiophen-2-yl-4-(1-thiophen-2-ylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O.c1csc(-[n+]2ccc(-c3cc[n+](-c4cccs4)cc3)cc2)c1
InChIInChI=1S/C22H16O6S2.C18H14N2S2/c1-14(10-12-19-21(23)15-6-2-4-8-17(15)29(19,25)26)11-13-20-22(24)16-7-3-5-9-18(16)30(20,27)28;1-3-17(21-13-1)19-9-5-15(6-10-19)16-7-11-20(12-8-16)18-4-2-14-22-18/h2-13,23H,1H3;1-14H/q;+2/p-1
InChIKeyMZWSTEHFJAUMPH-UHFFFAOYSA-M
MW761.95 g/mol
LogP6.59
Rot. Bonds6

About 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-thiophen-2-yl-4-(1-thiophen-2-ylpyridin-1-ium-4-yl)pyridin-1-ium

2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-thiophen-2-yl-4-(1-thiophen-2-ylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 91182200) has the molecular formula C40H29N2O6S4+ and a molecular weight of 761.95 g/mol. Its IUPAC name is 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-thiophen-2-yl-4-(1-thiophen-2-ylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-thiophen-2-yl-4-(1-thiophen-2-ylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID91182200
Molecular FormulaC40H29N2O6S4+
Molecular Weight761.95 g/mol
Exact Mass761.09
IUPAC Name2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-thiophen-2-yl-4-(1-thiophen-2-ylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O.c1csc(-[n+]2ccc(-c3cc[n+](-c4cccs4)cc3)cc2)c1
InChIInChI=1S/C22H16O6S2.C18H14N2S2/c1-14(10-12-19-21(23)15-6-2-4-8-17(15)29(19,25)26)11-13-20-22(24)16-7-3-5-9-18(16)30(20,27)28;1-3-17(21-13-1)19-9-5-15(6-10-19)16-7-11-20(12-8-16)18-4-2-14-22-18/h2-13,23H,1H3;1-14H/q;+2/p-1
InChIKeyMZWSTEHFJAUMPH-UHFFFAOYSA-M
XLogP6.59
TPSA116.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.95
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-thiophen-2-yl-4-(1-thiophen-2-ylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-thiophen-2-yl-4-(1-thiophen-2-ylpyridin-1-ium-4-yl)pyridin-1-ium (CID 91182200) is 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-thiophen-2-yl-4-(1-thiophen-2-ylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-thiophen-2-yl-4-(1-thiophen-2-ylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-thiophen-2-yl-4-(1-thiophen-2-ylpyridin-1-ium-4-yl)pyridin-1-ium is CC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O.c1csc(-[n+]2ccc(-c3cc[n+](-c4cccs4)cc3)cc2)c1.
What is the InChIKey of 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-thiophen-2-yl-4-(1-thiophen-2-ylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is MZWSTEHFJAUMPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16O6S2.C18H14N2S2/c1-14(10-12-19-21(23)15-6-2-4-8-17(15)29(19,25)26)11-13-20-22(24)16-7-3-5-9-18(16)30(20,27)28;1-3-17(21-13-1)19-9-5-15(6-10-19)16-7-11-20(12-8-16)18-4-2-14-22-18/h2-13,23H,1H3;1-14H/q;+2/p-1.
What are the key properties of 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-thiophen-2-yl-4-(1-thiophen-2-ylpyridin-1-ium-4-yl)pyridin-1-ium?
2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-thiophen-2-yl-4-(1-thiophen-2-ylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 761.95 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-thiophen-2-yl-4-(1-thiophen-2-ylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 91182200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).