1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one

C27H22OS2 — CID 71398985

IUPAC1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one
SMILESCc1ccc(-c2ccc(C=CC(=O)C=Cc3ccc(-c4ccc(C)cc4)s3)s2)cc1
InChIInChI=1S/C27H22OS2/c1-19-3-7-21(8-4-19)26-17-15-24(29-26)13-11-23(28)12-14-25-16-18-27(30-25)22-9-5-20(2)6-10-22/h3-18H,1-2H3
InChIKeyQWBAURHVVYAPJI-UHFFFAOYSA-N
MW426.61 g/mol
LogP8.06
Rot. Bonds6

About 1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one

1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one (PubChem CID 71398985) has the molecular formula C27H22OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one
PubChem CID71398985
Molecular FormulaC27H22OS2
Molecular Weight426.61 g/mol
Exact Mass426.11
IUPAC Name1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one
SMILESCc1ccc(-c2ccc(C=CC(=O)C=Cc3ccc(-c4ccc(C)cc4)s3)s2)cc1
InChIInChI=1S/C27H22OS2/c1-19-3-7-21(8-4-19)26-17-15-24(29-26)13-11-23(28)12-14-25-16-18-27(30-25)22-9-5-20(2)6-10-22/h3-18H,1-2H3
InChIKeyQWBAURHVVYAPJI-UHFFFAOYSA-N
XLogP8.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one
CID 71366312
ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate
CID 70958646
(E)-3-[5-(4-iodophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43154002
(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 11311515
methyl (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 113220269
3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 79050471
(E)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 47116505
(E)-N-(2,4-dimethylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667814
(E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 43331640
4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid
CID 58174933
3-[5-(3-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 53412007
CID 136670518
CID 136670518

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one?
The IUPAC name of 1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one (CID 71398985) is 1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one.
What is the SMILES notation for 1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one?
The canonical SMILES for 1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one is Cc1ccc(-c2ccc(C=CC(=O)C=Cc3ccc(-c4ccc(C)cc4)s3)s2)cc1.
What is the InChIKey of 1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one?
The InChIKey is QWBAURHVVYAPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22OS2/c1-19-3-7-21(8-4-19)26-17-15-24(29-26)13-11-23(28)12-14-25-16-18-27(30-25)22-9-5-20(2)6-10-22/h3-18H,1-2H3.
What are the key properties of 1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one?
1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one has a molecular weight of 426.61 g/mol, XLogP of 8.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one is sourced from PubChem (CID 71398985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).