[2,6-bis(1-benzothiophen-3-yl)-4-methylphenyl] prop-2-enoate

C26H18O2S2 — CID 67087616

IUPAC[2,6-bis(1-benzothiophen-3-yl)-4-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(-c2csc3ccccc23)cc(C)cc1-c1csc2ccccc12
InChIInChI=1S/C26H18O2S2/c1-3-25(27)28-26-19(21-14-29-23-10-6-4-8-17(21)23)12-16(2)13-20(26)22-15-30-24-11-7-5-9-18(22)24/h3-15H,1H2,2H3
InChIKeySJZYRPHCZOUCSZ-UHFFFAOYSA-N
MW426.56 g/mol
LogP7.85
Rot. Bonds4

About [2,6-bis(1-benzothiophen-3-yl)-4-methylphenyl] prop-2-enoate

[2,6-bis(1-benzothiophen-3-yl)-4-methylphenyl] prop-2-enoate (PubChem CID 67087616) has the molecular formula C26H18O2S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is [2,6-bis(1-benzothiophen-3-yl)-4-methylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[2,6-bis(1-benzothiophen-3-yl)-4-methylphenyl] prop-2-enoate
PubChem CID67087616
Molecular FormulaC26H18O2S2
Molecular Weight426.56 g/mol
Exact Mass426.07
IUPAC Name[2,6-bis(1-benzothiophen-3-yl)-4-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(-c2csc3ccccc23)cc(C)cc1-c1csc2ccccc12
InChIInChI=1S/C26H18O2S2/c1-3-25(27)28-26-19(21-14-29-23-10-6-4-8-17(21)23)12-16(2)13-20(26)22-15-30-24-11-7-5-9-18(22)24/h3-15H,1H2,2H3
InChIKeySJZYRPHCZOUCSZ-UHFFFAOYSA-N
XLogP7.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 57.85
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

phenyl prop-2-enoate;triphenylene
CID 159225619
[2,6-bis(2-benzothiophen-1-yl)-4-methylphenyl] 2-methylprop-2-enoate
CID 67087502
1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 62699422
3-(2-methoxyphenyl)-1-benzothiophene
CID 3358919
(6-methyl-2,3-diphenylphenyl) prop-2-enoate
CID 174611973
(4-dibenzothiophen-1-ylphenyl) prop-2-enoate
CID 160873659
prop-2-enoyl prop-2-enoate;toluene
CID 159749457
ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate
CID 67918737
(2-ethyl-4-methoxynaphthalen-1-yl) prop-2-enoate
CID 163406566
N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide
CID 139021172
1-benzothiophen-3-yl-(3-fluoro-5-methylphenyl)methanone
CID 113395873
N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]prop-2-enamide
CID 172887459

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(1-benzothiophen-3-yl)-4-methylphenyl] prop-2-enoate?
The IUPAC name of [2,6-bis(1-benzothiophen-3-yl)-4-methylphenyl] prop-2-enoate (CID 67087616) is [2,6-bis(1-benzothiophen-3-yl)-4-methylphenyl] prop-2-enoate.
What is the SMILES notation for [2,6-bis(1-benzothiophen-3-yl)-4-methylphenyl] prop-2-enoate?
The canonical SMILES for [2,6-bis(1-benzothiophen-3-yl)-4-methylphenyl] prop-2-enoate is C=CC(=O)Oc1c(-c2csc3ccccc23)cc(C)cc1-c1csc2ccccc12.
What is the InChIKey of [2,6-bis(1-benzothiophen-3-yl)-4-methylphenyl] prop-2-enoate?
The InChIKey is SJZYRPHCZOUCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O2S2/c1-3-25(27)28-26-19(21-14-29-23-10-6-4-8-17(21)23)12-16(2)13-20(26)22-15-30-24-11-7-5-9-18(22)24/h3-15H,1H2,2H3.
What are the key properties of [2,6-bis(1-benzothiophen-3-yl)-4-methylphenyl] prop-2-enoate?
[2,6-bis(1-benzothiophen-3-yl)-4-methylphenyl] prop-2-enoate has a molecular weight of 426.56 g/mol, XLogP of 7.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(1-benzothiophen-3-yl)-4-methylphenyl] prop-2-enoate is sourced from PubChem (CID 67087616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).