(5Z)-1-butyl-5-[(3-tert-butyl-4-cyano-5-ethylthiophen-2-yl)methylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile

C23H27N3O2S — CID 91443765

IUPAC(5Z)-1-butyl-5-[(3-tert-butyl-4-cyano-5-ethylthiophen-2-yl)methylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile
SMILESC=c1c(C#N)c(O)n(CCCC)c(=O)/c1=C\c1sc(CC)c(C#N)c1C(C)(C)C
InChIInChI=1S/C23H27N3O2S/c1-7-9-10-26-21(27)15(14(3)16(12-24)22(26)28)11-19-20(23(4,5)6)17(13-25)18(8-2)29-19/h11,28H,3,7-10H2,1-2,4-6H3/b15-11-
InChIKeyKBRCOYJEOMZQQX-PTNGSMBKSA-N
MW409.56 g/mol
LogP3.26
Rot. Bonds5

About (5Z)-1-butyl-5-[(3-tert-butyl-4-cyano-5-ethylthiophen-2-yl)methylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile

(5Z)-1-butyl-5-[(3-tert-butyl-4-cyano-5-ethylthiophen-2-yl)methylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile (PubChem CID 91443765) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is (5Z)-1-butyl-5-[(3-tert-butyl-4-cyano-5-ethylthiophen-2-yl)methylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-1-butyl-5-[(3-tert-butyl-4-cyano-5-ethylthiophen-2-yl)methylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile
PubChem CID91443765
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name(5Z)-1-butyl-5-[(3-tert-butyl-4-cyano-5-ethylthiophen-2-yl)methylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile
SMILESC=c1c(C#N)c(O)n(CCCC)c(=O)/c1=C\c1sc(CC)c(C#N)c1C(C)(C)C
InChIInChI=1S/C23H27N3O2S/c1-7-9-10-26-21(27)15(14(3)16(12-24)22(26)28)11-19-20(23(4,5)6)17(13-25)18(8-2)29-19/h11,28H,3,7-10H2,1-2,4-6H3/b15-11-
InChIKeyKBRCOYJEOMZQQX-PTNGSMBKSA-N
XLogP3.26
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5Z)-1-butyl-5-[(3-tert-butyl-4-cyano-5-ethylthiophen-2-yl)methylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(5Z)-1-ethyl-2-hydroxy-4-methylidene-5-[(5-methylthiophen-2-yl)methylidene]-6-oxopyridine-3-carbonitrile
CID 123751311

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-butyl-5-[(3-tert-butyl-4-cyano-5-ethylthiophen-2-yl)methylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-1-butyl-5-[(3-tert-butyl-4-cyano-5-ethylthiophen-2-yl)methylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile (CID 91443765) is (5Z)-1-butyl-5-[(3-tert-butyl-4-cyano-5-ethylthiophen-2-yl)methylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-1-butyl-5-[(3-tert-butyl-4-cyano-5-ethylthiophen-2-yl)methylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-1-butyl-5-[(3-tert-butyl-4-cyano-5-ethylthiophen-2-yl)methylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile is C=c1c(C#N)c(O)n(CCCC)c(=O)/c1=C\c1sc(CC)c(C#N)c1C(C)(C)C.
What is the InChIKey of (5Z)-1-butyl-5-[(3-tert-butyl-4-cyano-5-ethylthiophen-2-yl)methylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile?
The InChIKey is KBRCOYJEOMZQQX-PTNGSMBKSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-7-9-10-26-21(27)15(14(3)16(12-24)22(26)28)11-19-20(23(4,5)6)17(13-25)18(8-2)29-19/h11,28H,3,7-10H2,1-2,4-6H3/b15-11-.
What are the key properties of (5Z)-1-butyl-5-[(3-tert-butyl-4-cyano-5-ethylthiophen-2-yl)methylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile?
(5Z)-1-butyl-5-[(3-tert-butyl-4-cyano-5-ethylthiophen-2-yl)methylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile has a molecular weight of 409.56 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-butyl-5-[(3-tert-butyl-4-cyano-5-ethylthiophen-2-yl)methylidene]-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 91443765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).