2-[(2,6-ditert-butyl-4H-thiopyran-4-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione

C30H37NO2S — CID 90947980

IUPAC2-[(2,6-ditert-butyl-4H-thiopyran-4-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione
SMILESCN1c2ccccc2C(C)(C)C1C=c1c(=O)c(=CC2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)c1=O
InChIInChI=1S/C30H37NO2S/c1-28(2,3)24-15-18(16-25(34-24)29(4,5)6)14-19-26(32)20(27(19)33)17-23-30(7,8)21-12-10-11-13-22(21)31(23)9/h10-18,23H,1-9H3/b19-14-,20-17+
InChIKeyYWXWWCJSGMBIHW-LAHQXGLISA-N
MW475.70 g/mol
LogP4.86
Rot. Bonds2

About 2-[(2,6-ditert-butyl-4H-thiopyran-4-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione

2-[(2,6-ditert-butyl-4H-thiopyran-4-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione (PubChem CID 90947980) has the molecular formula C30H37NO2S and a molecular weight of 475.70 g/mol. Its IUPAC name is 2-[(2,6-ditert-butyl-4H-thiopyran-4-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione.

Molecular Properties

Compound Name2-[(2,6-ditert-butyl-4H-thiopyran-4-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione
PubChem CID90947980
Molecular FormulaC30H37NO2S
Molecular Weight475.70 g/mol
Exact Mass475.25
IUPAC Name2-[(2,6-ditert-butyl-4H-thiopyran-4-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione
SMILESCN1c2ccccc2C(C)(C)C1C=c1c(=O)c(=CC2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)c1=O
InChIInChI=1S/C30H37NO2S/c1-28(2,3)24-15-18(16-25(34-24)29(4,5)6)14-19-26(32)20(27(19)33)17-23-30(7,8)21-12-10-11-13-22(21)31(23)9/h10-18,23H,1-9H3/b19-14-,20-17+
InChIKeyYWXWWCJSGMBIHW-LAHQXGLISA-N
XLogP4.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.70
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2,6-ditert-butyl-4H-thiopyran-4-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione with MolForge

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Related Compounds

2-[(1-methyl-2H-quinolin-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione
CID 90956813
2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol
CID 59806347
1,3,3-trimethyl-2-[2-(1H-pyrrol-2-yl)ethenyl]-2H-indole
CID 163422251
2-(1,3,3-trimethyl-2H-indol-2-yl)acetonitrile
CID 67262655
1,3,3-trimethyl-2-[(E)-2-(2-methyl-2,3-dihydroindol-1-yl)ethenyl]-2H-indole;hydroiodide
CID 173386636
2-[3-oxo-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutylidene]indene-1,3-dione
CID 91219927
sulfuric acid;1,2,3,3-tetramethyl-2H-indole
CID 69432557
1,3,3-trimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-2H-indole
CID 6365835
1,3,3-trimethyl-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]-2H-indole
CID 3019148
1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-2H-indole
CID 20735751
4-[4-[2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]phenyl]morpholine;hydrochloride
CID 173459830
1-tert-butyl-2,3,3-trimethyl-2H-indole
CID 162296328

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-ditert-butyl-4H-thiopyran-4-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione?
The IUPAC name of 2-[(2,6-ditert-butyl-4H-thiopyran-4-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione (CID 90947980) is 2-[(2,6-ditert-butyl-4H-thiopyran-4-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione.
What is the SMILES notation for 2-[(2,6-ditert-butyl-4H-thiopyran-4-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione?
The canonical SMILES for 2-[(2,6-ditert-butyl-4H-thiopyran-4-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione is CN1c2ccccc2C(C)(C)C1C=c1c(=O)c(=CC2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)c1=O.
What is the InChIKey of 2-[(2,6-ditert-butyl-4H-thiopyran-4-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione?
The InChIKey is YWXWWCJSGMBIHW-LAHQXGLISA-N. The full InChI is InChI=1S/C30H37NO2S/c1-28(2,3)24-15-18(16-25(34-24)29(4,5)6)14-19-26(32)20(27(19)33)17-23-30(7,8)21-12-10-11-13-22(21)31(23)9/h10-18,23H,1-9H3/b19-14-,20-17+.
What are the key properties of 2-[(2,6-ditert-butyl-4H-thiopyran-4-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione?
2-[(2,6-ditert-butyl-4H-thiopyran-4-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione has a molecular weight of 475.70 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-ditert-butyl-4H-thiopyran-4-yl)methylidene]-4-[(1,3,3-trimethyl-2H-indol-2-yl)methylidene]cyclobutane-1,3-dione is sourced from PubChem (CID 90947980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).