2-[7-(3,4-dimethyl-1,1-dioxothiophen-2-yl)hepta-2,4,5,6-tetraenylidene]-4-methyl-1,1-dioxothiophen-3-one

C18H16O5S2 — CID 59958385

IUPAC2-[7-(3,4-dimethyl-1,1-dioxothiophen-2-yl)hepta-2,4,5,6-tetraenylidene]-4-methyl-1,1-dioxothiophen-3-one
SMILESCC1=CS(=O)(=O)C(=CC=CC=C=C=CC2=C(C)C(C)=CS2(=O)=O)C1=O
InChIInChI=1S/C18H16O5S2/c1-13-11-24(20,21)16(15(13)3)9-7-5-4-6-8-10-17-18(19)14(2)12-25(17,22)23/h4,6,8-12H,1-3H3/b8-6?,9-4+,17-10?
InChIKeyQIPSLSAJGAMSGV-QUZPZOIASA-N
MW376.46 g/mol
LogP2.80
Rot. Bonds3

About 2-[7-(3,4-dimethyl-1,1-dioxothiophen-2-yl)hepta-2,4,5,6-tetraenylidene]-4-methyl-1,1-dioxothiophen-3-one

2-[7-(3,4-dimethyl-1,1-dioxothiophen-2-yl)hepta-2,4,5,6-tetraenylidene]-4-methyl-1,1-dioxothiophen-3-one (PubChem CID 59958385) has the molecular formula C18H16O5S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[7-(3,4-dimethyl-1,1-dioxothiophen-2-yl)hepta-2,4,5,6-tetraenylidene]-4-methyl-1,1-dioxothiophen-3-one.

Molecular Properties

Compound Name2-[7-(3,4-dimethyl-1,1-dioxothiophen-2-yl)hepta-2,4,5,6-tetraenylidene]-4-methyl-1,1-dioxothiophen-3-one
PubChem CID59958385
Molecular FormulaC18H16O5S2
Molecular Weight376.46 g/mol
Exact Mass376.04
IUPAC Name2-[7-(3,4-dimethyl-1,1-dioxothiophen-2-yl)hepta-2,4,5,6-tetraenylidene]-4-methyl-1,1-dioxothiophen-3-one
SMILESCC1=CS(=O)(=O)C(=CC=CC=C=C=CC2=C(C)C(C)=CS2(=O)=O)C1=O
InChIInChI=1S/C18H16O5S2/c1-13-11-24(20,21)16(15(13)3)9-7-5-4-6-8-10-17-18(19)14(2)12-25(17,22)23/h4,6,8-12H,1-3H3/b8-6?,9-4+,17-10?
InChIKeyQIPSLSAJGAMSGV-QUZPZOIASA-N
XLogP2.80
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,4-dimethyl-1,1-dioxothiophen-2-yl)hepta-2,4,5,6-tetraenylidene]-4-methyl-1,1-dioxothiophen-3-one?
The IUPAC name of 2-[7-(3,4-dimethyl-1,1-dioxothiophen-2-yl)hepta-2,4,5,6-tetraenylidene]-4-methyl-1,1-dioxothiophen-3-one (CID 59958385) is 2-[7-(3,4-dimethyl-1,1-dioxothiophen-2-yl)hepta-2,4,5,6-tetraenylidene]-4-methyl-1,1-dioxothiophen-3-one.
What is the SMILES notation for 2-[7-(3,4-dimethyl-1,1-dioxothiophen-2-yl)hepta-2,4,5,6-tetraenylidene]-4-methyl-1,1-dioxothiophen-3-one?
The canonical SMILES for 2-[7-(3,4-dimethyl-1,1-dioxothiophen-2-yl)hepta-2,4,5,6-tetraenylidene]-4-methyl-1,1-dioxothiophen-3-one is CC1=CS(=O)(=O)C(=CC=CC=C=C=CC2=C(C)C(C)=CS2(=O)=O)C1=O.
What is the InChIKey of 2-[7-(3,4-dimethyl-1,1-dioxothiophen-2-yl)hepta-2,4,5,6-tetraenylidene]-4-methyl-1,1-dioxothiophen-3-one?
The InChIKey is QIPSLSAJGAMSGV-QUZPZOIASA-N. The full InChI is InChI=1S/C18H16O5S2/c1-13-11-24(20,21)16(15(13)3)9-7-5-4-6-8-10-17-18(19)14(2)12-25(17,22)23/h4,6,8-12H,1-3H3/b8-6?,9-4+,17-10?.
What are the key properties of 2-[7-(3,4-dimethyl-1,1-dioxothiophen-2-yl)hepta-2,4,5,6-tetraenylidene]-4-methyl-1,1-dioxothiophen-3-one?
2-[7-(3,4-dimethyl-1,1-dioxothiophen-2-yl)hepta-2,4,5,6-tetraenylidene]-4-methyl-1,1-dioxothiophen-3-one has a molecular weight of 376.46 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,4-dimethyl-1,1-dioxothiophen-2-yl)hepta-2,4,5,6-tetraenylidene]-4-methyl-1,1-dioxothiophen-3-one is sourced from PubChem (CID 59958385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).