5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

C26H32N2O5S — CID 6827495

IUPAC5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C2CCS(=O)(=O)C2)C(=O)C1=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H32N2O5S/c1-15-18(10-16-11-20(25(2,3)4)22(29)21(12-16)26(5,6)7)23(30)28(24(31)19(15)13-27)17-8-9-34(32,33)14-17/h10-12,17,29H,8-9,14H2,1-7H3
InChIKeyMWHGDZKSMBDOKA-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.77
Rot. Bonds2

About 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 6827495) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID6827495
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC Name5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C2CCS(=O)(=O)C2)C(=O)C1=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H32N2O5S/c1-15-18(10-16-11-20(25(2,3)4)22(29)21(12-16)26(5,6)7)23(30)28(24(31)19(15)13-27)17-8-9-34(32,33)14-17/h10-12,17,29H,8-9,14H2,1-7H3
InChIKeyMWHGDZKSMBDOKA-UHFFFAOYSA-N
XLogP3.77
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6803764
(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 98155851
(5E)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 34511400
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 7723922
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6517696
(5E)-1-(1,1-dioxothiolan-3-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6529798
(5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile
CID 7740686
5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3791317
1-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3588568
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6374482
1-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3279984
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6586814

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 6827495) is 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C2CCS(=O)(=O)C2)C(=O)C1=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is MWHGDZKSMBDOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-15-18(10-16-11-20(25(2,3)4)22(29)21(12-16)26(5,6)7)23(30)28(24(31)19(15)13-27)17-8-9-34(32,33)14-17/h10-12,17,29H,8-9,14H2,1-7H3.
What are the key properties of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 484.62 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 6827495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).