(3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole

C17H23NS — CID 129132369

IUPAC(3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole
SMILESC/C=C(\C=C1\C(C)=CNC1C)C1=CC=C(CC)SC1
InChIInChI=1S/C17H23NS/c1-5-14(9-17-12(3)10-18-13(17)4)15-7-8-16(6-2)19-11-15/h5,7-10,13,18H,6,11H2,1-4H3/b14-5+,17-9-
InChIKeyZDTWMSISZRITAZ-WJZLQONBSA-N
MW273.44 g/mol
LogP4.72
Rot. Bonds3

About (3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole

(3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole (PubChem CID 129132369) has the molecular formula C17H23NS and a molecular weight of 273.44 g/mol. Its IUPAC name is (3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole.

Molecular Properties

Compound Name(3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole
PubChem CID129132369
Molecular FormulaC17H23NS
Molecular Weight273.44 g/mol
Exact Mass273.16
IUPAC Name(3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole
SMILESC/C=C(\C=C1\C(C)=CNC1C)C1=CC=C(CC)SC1
InChIInChI=1S/C17H23NS/c1-5-14(9-17-12(3)10-18-13(17)4)15-7-8-16(6-2)19-11-15/h5,7-10,13,18H,6,11H2,1-4H3/b14-5+,17-9-
InChIKeyZDTWMSISZRITAZ-WJZLQONBSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole?
The IUPAC name of (3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole (CID 129132369) is (3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole.
What is the SMILES notation for (3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole?
The canonical SMILES for (3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole is C/C=C(\C=C1\C(C)=CNC1C)C1=CC=C(CC)SC1.
What is the InChIKey of (3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole?
The InChIKey is ZDTWMSISZRITAZ-WJZLQONBSA-N. The full InChI is InChI=1S/C17H23NS/c1-5-14(9-17-12(3)10-18-13(17)4)15-7-8-16(6-2)19-11-15/h5,7-10,13,18H,6,11H2,1-4H3/b14-5+,17-9-.
What are the key properties of (3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole?
(3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole has a molecular weight of 273.44 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole is sourced from PubChem (CID 129132369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).