5-[1-(4-ethylcyclohexyl)ethyl]-2-pentylthieno[3,2-b]thiophene

C21H32S2 — CID 57137442

IUPAC5-[1-(4-ethylcyclohexyl)ethyl]-2-pentylthieno[3,2-b]thiophene
SMILESCCCCCc1cc2sc(C(C)C3CCC(CC)CC3)cc2s1
InChIInChI=1S/C21H32S2/c1-4-6-7-8-18-13-20-21(22-18)14-19(23-20)15(3)17-11-9-16(5-2)10-12-17/h13-17H,4-12H2,1-3H3
InChIKeyNQDVBVHWBQUNSR-UHFFFAOYSA-N
MW348.62 g/mol
LogP8.02
Rot. Bonds7

About 5-[1-(4-ethylcyclohexyl)ethyl]-2-pentylthieno[3,2-b]thiophene

5-[1-(4-ethylcyclohexyl)ethyl]-2-pentylthieno[3,2-b]thiophene (PubChem CID 57137442) has the molecular formula C21H32S2 and a molecular weight of 348.62 g/mol. Its IUPAC name is 5-[1-(4-ethylcyclohexyl)ethyl]-2-pentylthieno[3,2-b]thiophene.

Molecular Properties

Compound Name5-[1-(4-ethylcyclohexyl)ethyl]-2-pentylthieno[3,2-b]thiophene
PubChem CID57137442
Molecular FormulaC21H32S2
Molecular Weight348.62 g/mol
Exact Mass348.19
IUPAC Name5-[1-(4-ethylcyclohexyl)ethyl]-2-pentylthieno[3,2-b]thiophene
SMILESCCCCCc1cc2sc(C(C)C3CCC(CC)CC3)cc2s1
InChIInChI=1S/C21H32S2/c1-4-6-7-8-18-13-20-21(22-18)14-19(23-20)15(3)17-11-9-16(5-2)10-12-17/h13-17H,4-12H2,1-3H3
InChIKeyNQDVBVHWBQUNSR-UHFFFAOYSA-N
XLogP8.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.62
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(4-butylcyclohexyl)ethyl]-2-propylthieno[3,2-b]thiophene
CID 57190692
2-heptyl-5-hexan-2-ylthieno[3,2-b]thiophene
CID 173421142
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile
CID 57318920
5-ethynyl-2-pentylthieno[3,2-b]thiophene
CID 141472920
5-ethenyl-2-hexylthieno[3,2-b]thiophene
CID 141281764
1-pentyl-4-[1-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 173303525
1-(4-ethylcyclohexyl)ethylbenzene
CID 154060527
1-(1-benzothiophen-2-yl)-1-(4-ethylcyclohexyl)-N-methylmethanamine
CID 104991075
5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine
CID 70491130
(4-bromo-5-methylthiophen-2-yl)-(4-ethylcyclohexyl)methanol
CID 102829789
4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 132606259

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-ethylcyclohexyl)ethyl]-2-pentylthieno[3,2-b]thiophene?
The IUPAC name of 5-[1-(4-ethylcyclohexyl)ethyl]-2-pentylthieno[3,2-b]thiophene (CID 57137442) is 5-[1-(4-ethylcyclohexyl)ethyl]-2-pentylthieno[3,2-b]thiophene.
What is the SMILES notation for 5-[1-(4-ethylcyclohexyl)ethyl]-2-pentylthieno[3,2-b]thiophene?
The canonical SMILES for 5-[1-(4-ethylcyclohexyl)ethyl]-2-pentylthieno[3,2-b]thiophene is CCCCCc1cc2sc(C(C)C3CCC(CC)CC3)cc2s1.
What is the InChIKey of 5-[1-(4-ethylcyclohexyl)ethyl]-2-pentylthieno[3,2-b]thiophene?
The InChIKey is NQDVBVHWBQUNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32S2/c1-4-6-7-8-18-13-20-21(22-18)14-19(23-20)15(3)17-11-9-16(5-2)10-12-17/h13-17H,4-12H2,1-3H3.
What are the key properties of 5-[1-(4-ethylcyclohexyl)ethyl]-2-pentylthieno[3,2-b]thiophene?
5-[1-(4-ethylcyclohexyl)ethyl]-2-pentylthieno[3,2-b]thiophene has a molecular weight of 348.62 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-ethylcyclohexyl)ethyl]-2-pentylthieno[3,2-b]thiophene is sourced from PubChem (CID 57137442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).