methyl 5-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-oxopentanoate

C26H38O3S2 — CID 142714703

IUPACmethyl 5-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-oxopentanoate
SMILESCCCCCCc1ccsc1-c1sc(C(=O)CCCC(=O)OC)cc1CCCCCC
InChIInChI=1S/C26H38O3S2/c1-4-6-8-10-13-20-17-18-30-25(20)26-21(14-11-9-7-5-2)19-23(31-26)22(27)15-12-16-24(28)29-3/h17-19H,4-16H2,1-3H3
InChIKeyLTBFNGKGBDTXNM-UHFFFAOYSA-N
MW462.72 g/mol
LogP8.25
Rot. Bonds16

About methyl 5-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-oxopentanoate

methyl 5-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-oxopentanoate (PubChem CID 142714703) has the molecular formula C26H38O3S2 and a molecular weight of 462.72 g/mol. Its IUPAC name is methyl 5-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-oxopentanoate
PubChem CID142714703
Molecular FormulaC26H38O3S2
Molecular Weight462.72 g/mol
Exact Mass462.23
IUPAC Namemethyl 5-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-oxopentanoate
SMILESCCCCCCc1ccsc1-c1sc(C(=O)CCCC(=O)OC)cc1CCCCCC
InChIInChI=1S/C26H38O3S2/c1-4-6-8-10-13-20-17-18-30-25(20)26-21(14-11-9-7-5-2)19-23(31-26)22(27)15-12-16-24(28)29-3/h17-19H,4-16H2,1-3H3
InChIKeyLTBFNGKGBDTXNM-UHFFFAOYSA-N
XLogP8.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate
CID 171591072
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 91212420
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
3-butyl-5-[3-[4-butyl-5-(3-butylthiophen-2-yl)thiophen-2-yl]propyl]-2-(3-butylthiophen-2-yl)thiophene
CID 101050196
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559
N-(3,5-dinitrophenyl)-4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxamide
CID 101374627
methyl 2-[2-[5-bromo-3-(2-oxopropyl)thiophen-2-yl]thiophen-3-yl]acetate
CID 144550226
methyl 3-(3,4-dipentylphenyl)propanoate
CID 169030178
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610
3-hexyl-2-[2-(3-hexylthiophen-2-yl)phenyl]thiophene
CID 141412615

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-oxopentanoate (CID 142714703) is methyl 5-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-oxopentanoate is CCCCCCc1ccsc1-c1sc(C(=O)CCCC(=O)OC)cc1CCCCCC.
What is the InChIKey of methyl 5-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-oxopentanoate?
The InChIKey is LTBFNGKGBDTXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O3S2/c1-4-6-8-10-13-20-17-18-30-25(20)26-21(14-11-9-7-5-2)19-23(31-26)22(27)15-12-16-24(28)29-3/h17-19H,4-16H2,1-3H3.
What are the key properties of methyl 5-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-oxopentanoate?
methyl 5-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-oxopentanoate has a molecular weight of 462.72 g/mol, XLogP of 8.25, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-oxopentanoate is sourced from PubChem (CID 142714703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).