bis(buta-1,3-diene);2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethylthiophene;ethane

C24H36ClNS2 — CID 156810116

IUPACbis(buta-1,3-diene);2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethylthiophene;ethane
SMILESC=CC=C.C=CC=C.CC.CN1CCc2cc(Cl)sc2C1.Cc1ccc(C)s1
InChIInChI=1S/C8H10ClNS.C6H8S.2C4H6.C2H6/c1-10-3-2-6-4-8(9)11-7(6)5-10;1-5-3-4-6(2)7-5;2*1-3-4-2;1-2/h4H,2-3,5H2,1H3;3-4H,1-2H3;2*3-4H,1-2H2;1-2H3
InChIKeyIKHXURDIEPROQU-UHFFFAOYSA-N
MW438.15 g/mol
LogP8.50
Rot. Bonds2

About bis(buta-1,3-diene);2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethylthiophene;ethane

bis(buta-1,3-diene);2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethylthiophene;ethane (PubChem CID 156810116) has the molecular formula C24H36ClNS2 and a molecular weight of 438.15 g/mol. Its IUPAC name is bis(buta-1,3-diene);2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethylthiophene;ethane.

Molecular Properties

Compound Namebis(buta-1,3-diene);2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethylthiophene;ethane
PubChem CID156810116
Molecular FormulaC24H36ClNS2
Molecular Weight438.15 g/mol
Exact Mass437.20
IUPAC Namebis(buta-1,3-diene);2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethylthiophene;ethane
SMILESC=CC=C.C=CC=C.CC.CN1CCc2cc(Cl)sc2C1.Cc1ccc(C)s1
InChIInChI=1S/C8H10ClNS.C6H8S.2C4H6.C2H6/c1-10-3-2-6-4-8(9)11-7(6)5-10;1-5-3-4-6(2)7-5;2*1-3-4-2;1-2/h4H,2-3,5H2,1H3;3-4H,1-2H3;2*3-4H,1-2H2;1-2H3
InChIKeyIKHXURDIEPROQU-UHFFFAOYSA-N
XLogP8.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.15
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

buta-1,3-diene;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;4-methyl-5-phenyl-1,3-thiazole
CID 156810577
bis(buta-1,3-diene);2-chloro-4-[2-(2-chloro-3-pyridinyl)phenyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine
CID 156810119
benzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene
CID 155698278
6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,6-dimethyl-3-phenylpyridine
CID 156810127
buta-1,3-diene;2-chloro-6-methyl-4-[2-(4-methyl-1,3-thiazol-5-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 156810204
6-buta-1,3-dien-2-yl-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridine;2-chloro-3-phenylpyridine
CID 156810509
4-chloro-11-methyl-7-(2-phenylethenyl)-5-thia-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene
CID 123771813
7-chloro-3-methyl-5-methylidene-2,4-dihydro-1H-3-benzazepine
CID 90103083
7-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinoline
CID 84666615
butane;6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 167664571
2-methyl-3,4-dihydro-1H-isoquinoline;propane;prop-1-ene
CID 143297681
6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 123769197

Frequently Asked Questions

What is the IUPAC name of bis(buta-1,3-diene);2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethylthiophene;ethane?
The IUPAC name of bis(buta-1,3-diene);2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethylthiophene;ethane (CID 156810116) is bis(buta-1,3-diene);2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethylthiophene;ethane.
What is the SMILES notation for bis(buta-1,3-diene);2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethylthiophene;ethane?
The canonical SMILES for bis(buta-1,3-diene);2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethylthiophene;ethane is C=CC=C.C=CC=C.CC.CN1CCc2cc(Cl)sc2C1.Cc1ccc(C)s1.
What is the InChIKey of bis(buta-1,3-diene);2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethylthiophene;ethane?
The InChIKey is IKHXURDIEPROQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNS.C6H8S.2C4H6.C2H6/c1-10-3-2-6-4-8(9)11-7(6)5-10;1-5-3-4-6(2)7-5;2*1-3-4-2;1-2/h4H,2-3,5H2,1H3;3-4H,1-2H3;2*3-4H,1-2H2;1-2H3.
What are the key properties of bis(buta-1,3-diene);2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethylthiophene;ethane?
bis(buta-1,3-diene);2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethylthiophene;ethane has a molecular weight of 438.15 g/mol, XLogP of 8.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(buta-1,3-diene);2-chloro-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethylthiophene;ethane is sourced from PubChem (CID 156810116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).