1-[5-ethyl-2-methyl-4-[(4Z)-3-methylidene-6-phenylhepta-4,6-dienyl]thiophen-3-yl]ethanone

C23H26OS — CID 170127105

IUPAC1-[5-ethyl-2-methyl-4-[(4Z)-3-methylidene-6-phenylhepta-4,6-dienyl]thiophen-3-yl]ethanone
SMILESC=C(/C=C\C(=C)c1ccccc1)CCc1c(CC)sc(C)c1C(C)=O
InChIInChI=1S/C23H26OS/c1-6-22-21(23(18(4)24)19(5)25-22)15-13-16(2)12-14-17(3)20-10-8-7-9-11-20/h7-12,14H,2-3,6,13,15H2,1,4-5H3/b14-12-
InChIKeyUOCNAUFRYZWKMG-OWBHPGMISA-N
MW350.53 g/mol
LogP6.58
Rot. Bonds8

About 1-[5-ethyl-2-methyl-4-[(4Z)-3-methylidene-6-phenylhepta-4,6-dienyl]thiophen-3-yl]ethanone

1-[5-ethyl-2-methyl-4-[(4Z)-3-methylidene-6-phenylhepta-4,6-dienyl]thiophen-3-yl]ethanone (PubChem CID 170127105) has the molecular formula C23H26OS and a molecular weight of 350.53 g/mol. Its IUPAC name is 1-[5-ethyl-2-methyl-4-[(4Z)-3-methylidene-6-phenylhepta-4,6-dienyl]thiophen-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-ethyl-2-methyl-4-[(4Z)-3-methylidene-6-phenylhepta-4,6-dienyl]thiophen-3-yl]ethanone
PubChem CID170127105
Molecular FormulaC23H26OS
Molecular Weight350.53 g/mol
Exact Mass350.17
IUPAC Name1-[5-ethyl-2-methyl-4-[(4Z)-3-methylidene-6-phenylhepta-4,6-dienyl]thiophen-3-yl]ethanone
SMILESC=C(/C=C\C(=C)c1ccccc1)CCc1c(CC)sc(C)c1C(C)=O
InChIInChI=1S/C23H26OS/c1-6-22-21(23(18(4)24)19(5)25-22)15-13-16(2)12-14-17(3)20-10-8-7-9-11-20/h7-12,14H,2-3,6,13,15H2,1,4-5H3/b14-12-
InChIKeyUOCNAUFRYZWKMG-OWBHPGMISA-N
XLogP6.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-2-methyl-4-[(4Z)-3-methylidene-6-phenylhepta-4,6-dienyl]thiophen-3-yl]ethanone?
The IUPAC name of 1-[5-ethyl-2-methyl-4-[(4Z)-3-methylidene-6-phenylhepta-4,6-dienyl]thiophen-3-yl]ethanone (CID 170127105) is 1-[5-ethyl-2-methyl-4-[(4Z)-3-methylidene-6-phenylhepta-4,6-dienyl]thiophen-3-yl]ethanone.
What is the SMILES notation for 1-[5-ethyl-2-methyl-4-[(4Z)-3-methylidene-6-phenylhepta-4,6-dienyl]thiophen-3-yl]ethanone?
The canonical SMILES for 1-[5-ethyl-2-methyl-4-[(4Z)-3-methylidene-6-phenylhepta-4,6-dienyl]thiophen-3-yl]ethanone is C=C(/C=C\C(=C)c1ccccc1)CCc1c(CC)sc(C)c1C(C)=O.
What is the InChIKey of 1-[5-ethyl-2-methyl-4-[(4Z)-3-methylidene-6-phenylhepta-4,6-dienyl]thiophen-3-yl]ethanone?
The InChIKey is UOCNAUFRYZWKMG-OWBHPGMISA-N. The full InChI is InChI=1S/C23H26OS/c1-6-22-21(23(18(4)24)19(5)25-22)15-13-16(2)12-14-17(3)20-10-8-7-9-11-20/h7-12,14H,2-3,6,13,15H2,1,4-5H3/b14-12-.
What are the key properties of 1-[5-ethyl-2-methyl-4-[(4Z)-3-methylidene-6-phenylhepta-4,6-dienyl]thiophen-3-yl]ethanone?
1-[5-ethyl-2-methyl-4-[(4Z)-3-methylidene-6-phenylhepta-4,6-dienyl]thiophen-3-yl]ethanone has a molecular weight of 350.53 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-2-methyl-4-[(4Z)-3-methylidene-6-phenylhepta-4,6-dienyl]thiophen-3-yl]ethanone is sourced from PubChem (CID 170127105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).