4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile

C25H29NS2 — CID 18606412

IUPAC4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile
SMILESCCCCC1CCC(CCc2cc3sc(-c4ccc(C#N)cc4)cc3s2)CC1
InChIInChI=1S/C25H29NS2/c1-2-3-4-18-5-7-19(8-6-18)11-14-22-15-24-25(27-22)16-23(28-24)21-12-9-20(17-26)10-13-21/h9-10,12-13,15-16,18-19H,2-8,11,14H2,1H3
InChIKeyQHILRTDZFWTMCN-UHFFFAOYSA-N
MW407.65 g/mol
LogP8.43
Rot. Bonds7

About 4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile

4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile (PubChem CID 18606412) has the molecular formula C25H29NS2 and a molecular weight of 407.65 g/mol. Its IUPAC name is 4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile
PubChem CID18606412
Molecular FormulaC25H29NS2
Molecular Weight407.65 g/mol
Exact Mass407.17
IUPAC Name4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile
SMILESCCCCC1CCC(CCc2cc3sc(-c4ccc(C#N)cc4)cc3s2)CC1
InChIInChI=1S/C25H29NS2/c1-2-3-4-18-5-7-19(8-6-18)11-14-22-15-24-25(27-22)16-23(28-24)21-12-9-20(17-26)10-13-21/h9-10,12-13,15-16,18-19H,2-8,11,14H2,1H3
InChIKeyQHILRTDZFWTMCN-UHFFFAOYSA-N
XLogP8.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.65
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile with MolForge

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Related Compounds

4-[5-[1-(4-heptylcyclohexyl)ethyl]thieno[3,2-b]thiophen-2-yl]benzonitrile
CID 57318920
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 14439252
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile
CID 15131486
4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile
CID 70412892
4-(4-butylcyclohexen-1-yl)benzonitrile
CID 575809
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
5-[1-(4-butylcyclohexyl)ethyl]-2-propylthieno[3,2-b]thiophene
CID 57190692
4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 22886911
4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile
CID 67786658

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile?
The IUPAC name of 4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile (CID 18606412) is 4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile is CCCCC1CCC(CCc2cc3sc(-c4ccc(C#N)cc4)cc3s2)CC1.
What is the InChIKey of 4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile?
The InChIKey is QHILRTDZFWTMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NS2/c1-2-3-4-18-5-7-19(8-6-18)11-14-22-15-24-25(27-22)16-23(28-24)21-12-9-20(17-26)10-13-21/h9-10,12-13,15-16,18-19H,2-8,11,14H2,1H3.
What are the key properties of 4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile?
4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile has a molecular weight of 407.65 g/mol, XLogP of 8.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-butylcyclohexyl)ethyl]thieno[3,2-b]thiophen-5-yl]benzonitrile is sourced from PubChem (CID 18606412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).