6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate

C42H44O6S2 — CID 20807421

IUPAC6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate
SMILESC=CCOOCCCCCCOc1ccc(-c2cc3cc4sc(C#Cc5ccc(OCCCCCCOC(=O)C=C)cc5)cc4cc3s2)cc1
InChIInChI=1S/C42H44O6S2/c1-3-23-47-48-27-12-8-7-10-25-45-37-20-16-33(17-21-37)39-30-35-31-40-34(29-41(35)50-39)28-38(49-40)22-15-32-13-18-36(19-14-32)44-24-9-5-6-11-26-46-42(43)4-2/h3-4,13-14,16-21,28-31H,1-2,5-12,23-27H2
InChIKeyXAFWNARGKOIWMQ-UHFFFAOYSA-N
MW708.94 g/mol
LogP10.92
Rot. Bonds21

About 6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate

6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate (PubChem CID 20807421) has the molecular formula C42H44O6S2 and a molecular weight of 708.94 g/mol. Its IUPAC name is 6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate
PubChem CID20807421
Molecular FormulaC42H44O6S2
Molecular Weight708.94 g/mol
Exact Mass708.26
IUPAC Name6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate
SMILESC=CCOOCCCCCCOc1ccc(-c2cc3cc4sc(C#Cc5ccc(OCCCCCCOC(=O)C=C)cc5)cc4cc3s2)cc1
InChIInChI=1S/C42H44O6S2/c1-3-23-47-48-27-12-8-7-10-25-45-37-20-16-33(17-21-37)39-30-35-31-40-34(29-41(35)50-39)28-38(49-40)22-15-32-13-18-36(19-14-32)44-24-9-5-6-11-26-46-42(43)4-2/h3-4,13-14,16-21,28-31H,1-2,5-12,23-27H2
InChIKeyXAFWNARGKOIWMQ-UHFFFAOYSA-N
XLogP10.92
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.94
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate with MolForge

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Related Compounds

4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate
CID 139967401
4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate
CID 139967387
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
6-[4-[2-[5-[2-(3,4-dicyanophenyl)ethynyl]thiophen-2-yl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 58721176
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate
CID 54012328
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate
CID 59938703
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate (CID 20807421) is 6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate is C=CCOOCCCCCCOc1ccc(-c2cc3cc4sc(C#Cc5ccc(OCCCCCCOC(=O)C=C)cc5)cc4cc3s2)cc1.
What is the InChIKey of 6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is XAFWNARGKOIWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44O6S2/c1-3-23-47-48-27-12-8-7-10-25-45-37-20-16-33(17-21-37)39-30-35-31-40-34(29-41(35)50-39)28-38(49-40)22-15-32-13-18-36(19-14-32)44-24-9-5-6-11-26-46-42(43)4-2/h3-4,13-14,16-21,28-31H,1-2,5-12,23-27H2.
What are the key properties of 6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate?
6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 708.94 g/mol, XLogP of 10.92, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]ethynyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 20807421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).