ethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate

C24H37BrO2S2 — CID 67088942

IUPACethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate
SMILESCCCCCCCCCCCCCCCc1c(C(=O)OCC)sc2c(Br)csc12
InChIInChI=1S/C24H37BrO2S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21-23(20(25)18-28-21)29-22(19)24(26)27-4-2/h18H,3-17H2,1-2H3
InChIKeyFEISXDIVHDATNA-UHFFFAOYSA-N
MW501.60 g/mol
LogP9.54
Rot. Bonds16

About ethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate

ethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate (PubChem CID 67088942) has the molecular formula C24H37BrO2S2 and a molecular weight of 501.60 g/mol. Its IUPAC name is ethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate
PubChem CID67088942
Molecular FormulaC24H37BrO2S2
Molecular Weight501.60 g/mol
Exact Mass500.14
IUPAC Nameethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate
SMILESCCCCCCCCCCCCCCCc1c(C(=O)OCC)sc2c(Br)csc12
InChIInChI=1S/C24H37BrO2S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21-23(20(25)18-28-21)29-22(19)24(26)27-4-2/h18H,3-17H2,1-2H3
InChIKeyFEISXDIVHDATNA-UHFFFAOYSA-N
XLogP9.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(4-bromo-3-hexylthiophen-2-yl)heptan-2-one
CID 69040844
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid
CID 67307124
ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate
CID 150691192
5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene
CID 102215344
5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole
CID 141250293
ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate
CID 68514923
ethyl 4-octylbenzoate
CID 19591720
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
ethyl 3-iodo-4-methylthiophene-2-carboxylate
CID 131132175
ethyl 2-amino-5-hexyl-4-methylthiophene-3-carboxylate
CID 29006756
ethyl 5-tridecyl-1,2-oxazole-3-carboxylate
CID 13169319

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate?
The IUPAC name of ethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate (CID 67088942) is ethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate.
What is the SMILES notation for ethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate?
The canonical SMILES for ethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate is CCCCCCCCCCCCCCCc1c(C(=O)OCC)sc2c(Br)csc12.
What is the InChIKey of ethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate?
The InChIKey is FEISXDIVHDATNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37BrO2S2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21-23(20(25)18-28-21)29-22(19)24(26)27-4-2/h18H,3-17H2,1-2H3.
What are the key properties of ethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate?
ethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate has a molecular weight of 501.60 g/mol, XLogP of 9.54, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate is sourced from PubChem (CID 67088942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).