5-bromothiophene-2-carbaldehyde;hex-5-enylboronic acid;5-hex-5-enylthiophene-2-carbaldehyde

C22H30BBrO4S2 — CID 161147018

IUPAC5-bromothiophene-2-carbaldehyde;hex-5-enylboronic acid;5-hex-5-enylthiophene-2-carbaldehyde
SMILESC=CCCCCB(O)O.C=CCCCCc1ccc(C=O)s1.O=Cc1ccc(Br)s1
InChIInChI=1S/C11H14OS.C6H13BO2.C5H3BrOS/c1-2-3-4-5-6-10-7-8-11(9-12)13-10;1-2-3-4-5-6-7(8)9;6-5-2-1-4(3-7)8-5/h2,7-9H,1,3-6H2;2,8-9H,1,3-6H2;1-3H
InChIKeyUOEPNIUDLRARQZ-UHFFFAOYSA-N
MW513.33 g/mol
LogP6.60
Rot. Bonds12

About 5-bromothiophene-2-carbaldehyde;hex-5-enylboronic acid;5-hex-5-enylthiophene-2-carbaldehyde

5-bromothiophene-2-carbaldehyde;hex-5-enylboronic acid;5-hex-5-enylthiophene-2-carbaldehyde (PubChem CID 161147018) has the molecular formula C22H30BBrO4S2 and a molecular weight of 513.33 g/mol. Its IUPAC name is 5-bromothiophene-2-carbaldehyde;hex-5-enylboronic acid;5-hex-5-enylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-bromothiophene-2-carbaldehyde;hex-5-enylboronic acid;5-hex-5-enylthiophene-2-carbaldehyde
PubChem CID161147018
Molecular FormulaC22H30BBrO4S2
Molecular Weight513.33 g/mol
Exact Mass512.09
IUPAC Name5-bromothiophene-2-carbaldehyde;hex-5-enylboronic acid;5-hex-5-enylthiophene-2-carbaldehyde
SMILESC=CCCCCB(O)O.C=CCCCCc1ccc(C=O)s1.O=Cc1ccc(Br)s1
InChIInChI=1S/C11H14OS.C6H13BO2.C5H3BrOS/c1-2-3-4-5-6-10-7-8-11(9-12)13-10;1-2-3-4-5-6-7(8)9;6-5-2-1-4(3-7)8-5/h2,7-9H,1,3-6H2;2,8-9H,1,3-6H2;1-3H
InChIKeyUOEPNIUDLRARQZ-UHFFFAOYSA-N
XLogP6.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.33
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(5-fluoropentyl)thiophene-2-carbaldehyde
CID 118228976
10-(5-formylthiophen-2-yl)decanoic acid
CID 20555746
oct-7-enylboronic acid
CID 53216275
N-[2-(5-bromothiophen-2-yl)ethyl]but-3-en-1-amine
CID 106046795
5-(6-methylheptyl)thiophene-2-carbaldehyde
CID 174915390
5-undec-10-enoxythiophene-2-carbaldehyde
CID 21450430
3-(5-formylthiophen-2-yl)propanoic acid
CID 15115397
2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane
CID 161421100
N-[2-(5-bromothiophen-2-yl)ethyl]formamide
CID 106043586
1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589662
(E)-3-(5-bromothiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 9442219
2-ethenyl-5-hexylthiophene
CID 102047565

Frequently Asked Questions

What is the IUPAC name of 5-bromothiophene-2-carbaldehyde;hex-5-enylboronic acid;5-hex-5-enylthiophene-2-carbaldehyde?
The IUPAC name of 5-bromothiophene-2-carbaldehyde;hex-5-enylboronic acid;5-hex-5-enylthiophene-2-carbaldehyde (CID 161147018) is 5-bromothiophene-2-carbaldehyde;hex-5-enylboronic acid;5-hex-5-enylthiophene-2-carbaldehyde.
What is the SMILES notation for 5-bromothiophene-2-carbaldehyde;hex-5-enylboronic acid;5-hex-5-enylthiophene-2-carbaldehyde?
The canonical SMILES for 5-bromothiophene-2-carbaldehyde;hex-5-enylboronic acid;5-hex-5-enylthiophene-2-carbaldehyde is C=CCCCCB(O)O.C=CCCCCc1ccc(C=O)s1.O=Cc1ccc(Br)s1.
What is the InChIKey of 5-bromothiophene-2-carbaldehyde;hex-5-enylboronic acid;5-hex-5-enylthiophene-2-carbaldehyde?
The InChIKey is UOEPNIUDLRARQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS.C6H13BO2.C5H3BrOS/c1-2-3-4-5-6-10-7-8-11(9-12)13-10;1-2-3-4-5-6-7(8)9;6-5-2-1-4(3-7)8-5/h2,7-9H,1,3-6H2;2,8-9H,1,3-6H2;1-3H.
What are the key properties of 5-bromothiophene-2-carbaldehyde;hex-5-enylboronic acid;5-hex-5-enylthiophene-2-carbaldehyde?
5-bromothiophene-2-carbaldehyde;hex-5-enylboronic acid;5-hex-5-enylthiophene-2-carbaldehyde has a molecular weight of 513.33 g/mol, XLogP of 6.60, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromothiophene-2-carbaldehyde;hex-5-enylboronic acid;5-hex-5-enylthiophene-2-carbaldehyde is sourced from PubChem (CID 161147018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).