4-hexyl-5-(3-hexyl-5-methoxythiophen-2-yl)thiophene-2-carbonitrile

C22H31NOS2 — CID 15268461

IUPAC4-hexyl-5-(3-hexyl-5-methoxythiophen-2-yl)thiophene-2-carbonitrile
SMILESCCCCCCc1cc(C#N)sc1-c1sc(OC)cc1CCCCCC
InChIInChI=1S/C22H31NOS2/c1-4-6-8-10-12-17-14-19(16-23)25-21(17)22-18(13-11-9-7-5-2)15-20(24-3)26-22/h14-15H,4-13H2,1-3H3
InChIKeyQYHJEJCRRIOIER-UHFFFAOYSA-N
MW389.63 g/mol
LogP7.60
Rot. Bonds12

About 4-hexyl-5-(3-hexyl-5-methoxythiophen-2-yl)thiophene-2-carbonitrile

4-hexyl-5-(3-hexyl-5-methoxythiophen-2-yl)thiophene-2-carbonitrile (PubChem CID 15268461) has the molecular formula C22H31NOS2 and a molecular weight of 389.63 g/mol. Its IUPAC name is 4-hexyl-5-(3-hexyl-5-methoxythiophen-2-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-hexyl-5-(3-hexyl-5-methoxythiophen-2-yl)thiophene-2-carbonitrile
PubChem CID15268461
Molecular FormulaC22H31NOS2
Molecular Weight389.63 g/mol
Exact Mass389.18
IUPAC Name4-hexyl-5-(3-hexyl-5-methoxythiophen-2-yl)thiophene-2-carbonitrile
SMILESCCCCCCc1cc(C#N)sc1-c1sc(OC)cc1CCCCCC
InChIInChI=1S/C22H31NOS2/c1-4-6-8-10-12-17-14-19(16-23)25-21(17)22-18(13-11-9-7-5-2)15-20(24-3)26-22/h14-15H,4-13H2,1-3H3
InChIKeyQYHJEJCRRIOIER-UHFFFAOYSA-N
XLogP7.60
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.63
LogP ≤ 57.60
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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Frequently Asked Questions

What is the IUPAC name of 4-hexyl-5-(3-hexyl-5-methoxythiophen-2-yl)thiophene-2-carbonitrile?
The IUPAC name of 4-hexyl-5-(3-hexyl-5-methoxythiophen-2-yl)thiophene-2-carbonitrile (CID 15268461) is 4-hexyl-5-(3-hexyl-5-methoxythiophen-2-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 4-hexyl-5-(3-hexyl-5-methoxythiophen-2-yl)thiophene-2-carbonitrile?
The canonical SMILES for 4-hexyl-5-(3-hexyl-5-methoxythiophen-2-yl)thiophene-2-carbonitrile is CCCCCCc1cc(C#N)sc1-c1sc(OC)cc1CCCCCC.
What is the InChIKey of 4-hexyl-5-(3-hexyl-5-methoxythiophen-2-yl)thiophene-2-carbonitrile?
The InChIKey is QYHJEJCRRIOIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NOS2/c1-4-6-8-10-12-17-14-19(16-23)25-21(17)22-18(13-11-9-7-5-2)15-20(24-3)26-22/h14-15H,4-13H2,1-3H3.
What are the key properties of 4-hexyl-5-(3-hexyl-5-methoxythiophen-2-yl)thiophene-2-carbonitrile?
4-hexyl-5-(3-hexyl-5-methoxythiophen-2-yl)thiophene-2-carbonitrile has a molecular weight of 389.63 g/mol, XLogP of 7.60, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-5-(3-hexyl-5-methoxythiophen-2-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 15268461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).