4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile

C21H23NS3 — CID 58098266

IUPAC4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile
SMILESCCCCc1ccsc1-c1ccc(-c2sc(C#N)cc2CCCC)s1
InChIInChI=1S/C21H23NS3/c1-3-5-7-15-11-12-23-20(15)18-9-10-19(25-18)21-16(8-6-4-2)13-17(14-22)24-21/h9-13H,3-8H2,1-2H3
InChIKeyUJBZCURXNLDWDR-UHFFFAOYSA-N
MW385.62 g/mol
LogP7.76
Rot. Bonds8

About 4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile

4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile (PubChem CID 58098266) has the molecular formula C21H23NS3 and a molecular weight of 385.62 g/mol. Its IUPAC name is 4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile
PubChem CID58098266
Molecular FormulaC21H23NS3
Molecular Weight385.62 g/mol
Exact Mass385.10
IUPAC Name4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile
SMILESCCCCc1ccsc1-c1ccc(-c2sc(C#N)cc2CCCC)s1
InChIInChI=1S/C21H23NS3/c1-3-5-7-15-11-12-23-20(15)18-9-10-19(25-18)21-16(8-6-4-2)13-17(14-22)24-21/h9-13H,3-8H2,1-2H3
InChIKeyUJBZCURXNLDWDR-UHFFFAOYSA-N
XLogP7.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.62
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-hexyl-5-[2-[4-[2-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]ethynyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288557
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
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
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559
5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile
CID 101273771
3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]propyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 11513597
3-dodecyl-2-[5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-iodothiophene
CID 86090497
5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-2-[5-[5-[5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophene
CID 58159360
5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-2-[5-[5-[5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophene;hydrofluoride
CID 157282675
[4-dodecyl-5-[5-[5-(3-dodecyl-5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-trimethylstannane;2-(3-dodecylthiophen-2-yl)-5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophene
CID 158616925
4-pentyl-5-[5-[5-[5-(3-pentylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 100938452
1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione
CID 70803813

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile?
The IUPAC name of 4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile (CID 58098266) is 4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile?
The canonical SMILES for 4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile is CCCCc1ccsc1-c1ccc(-c2sc(C#N)cc2CCCC)s1.
What is the InChIKey of 4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile?
The InChIKey is UJBZCURXNLDWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NS3/c1-3-5-7-15-11-12-23-20(15)18-9-10-19(25-18)21-16(8-6-4-2)13-17(14-22)24-21/h9-13H,3-8H2,1-2H3.
What are the key properties of 4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile?
4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile has a molecular weight of 385.62 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 58098266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).