[2,6-bis(2-benzothiophen-1-yl)-4-methylphenyl] 2-methylprop-2-enoate

C27H20O2S2 — CID 67087502

IUPAC[2,6-bis(2-benzothiophen-1-yl)-4-methylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(-c2scc3ccccc23)cc(C)cc1-c1scc2ccccc12
InChIInChI=1S/C27H20O2S2/c1-16(2)27(28)29-24-22(25-20-10-6-4-8-18(20)14-30-25)12-17(3)13-23(24)26-21-11-7-5-9-19(21)15-31-26/h4-15H,1H2,2-3H3
InChIKeySSSYQCYUUHDHEA-UHFFFAOYSA-N
MW440.59 g/mol
LogP8.24
Rot. Bonds4

About [2,6-bis(2-benzothiophen-1-yl)-4-methylphenyl] 2-methylprop-2-enoate

[2,6-bis(2-benzothiophen-1-yl)-4-methylphenyl] 2-methylprop-2-enoate (PubChem CID 67087502) has the molecular formula C27H20O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is [2,6-bis(2-benzothiophen-1-yl)-4-methylphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,6-bis(2-benzothiophen-1-yl)-4-methylphenyl] 2-methylprop-2-enoate
PubChem CID67087502
Molecular FormulaC27H20O2S2
Molecular Weight440.59 g/mol
Exact Mass440.09
IUPAC Name[2,6-bis(2-benzothiophen-1-yl)-4-methylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(-c2scc3ccccc23)cc(C)cc1-c1scc2ccccc12
InChIInChI=1S/C27H20O2S2/c1-16(2)27(28)29-24-22(25-20-10-6-4-8-18(20)14-30-25)12-17(3)13-23(24)26-21-11-7-5-9-19(21)15-31-26/h4-15H,1H2,2-3H3
InChIKeySSSYQCYUUHDHEA-UHFFFAOYSA-N
XLogP8.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,6-dimethyl-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 140889355
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419
(2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate
CID 164546738
[1-[2-(2-methylprop-2-enoyloxy)naphthalen-1-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58341857
(2-acetyloxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 150370008
(1-naphthalen-1-ylnaphthalen-2-yl) 2-methylprop-2-enoate
CID 67218834
[4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate
CID 146664163
(9-anthracen-1-ylanthracen-1-yl) 2-methylprop-2-enoate
CID 155226956
(10-ethylanthracen-9-yl) 2-methylprop-2-enoate
CID 123636000
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245
naphthalen-1-yl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174897814
(2,4-diphenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406763

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(2-benzothiophen-1-yl)-4-methylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [2,6-bis(2-benzothiophen-1-yl)-4-methylphenyl] 2-methylprop-2-enoate (CID 67087502) is [2,6-bis(2-benzothiophen-1-yl)-4-methylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,6-bis(2-benzothiophen-1-yl)-4-methylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,6-bis(2-benzothiophen-1-yl)-4-methylphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(-c2scc3ccccc23)cc(C)cc1-c1scc2ccccc12.
What is the InChIKey of [2,6-bis(2-benzothiophen-1-yl)-4-methylphenyl] 2-methylprop-2-enoate?
The InChIKey is SSSYQCYUUHDHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O2S2/c1-16(2)27(28)29-24-22(25-20-10-6-4-8-18(20)14-30-25)12-17(3)13-23(24)26-21-11-7-5-9-19(21)15-31-26/h4-15H,1H2,2-3H3.
What are the key properties of [2,6-bis(2-benzothiophen-1-yl)-4-methylphenyl] 2-methylprop-2-enoate?
[2,6-bis(2-benzothiophen-1-yl)-4-methylphenyl] 2-methylprop-2-enoate has a molecular weight of 440.59 g/mol, XLogP of 8.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(2-benzothiophen-1-yl)-4-methylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 67087502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).