2-[5-[4-(6-hydroxyhexoxy)phenyl]thiophen-2-yl]-3-(5-pyridin-4-ylthiophen-2-yl)prop-2-enenitrile

C28H26N2O2S2 — CID 175390838

IUPAC2-[5-[4-(6-hydroxyhexoxy)phenyl]thiophen-2-yl]-3-(5-pyridin-4-ylthiophen-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccncc2)s1)c1ccc(-c2ccc(OCCCCCCO)cc2)s1
InChIInChI=1S/C28H26N2O2S2/c29-20-23(19-25-9-10-26(33-25)22-13-15-30-16-14-22)28-12-11-27(34-28)21-5-7-24(8-6-21)32-18-4-2-1-3-17-31/h5-16,19,31H,1-4,17-18H2
InChIKeyXBICKOBTXMJLPA-UHFFFAOYSA-N
MW486.66 g/mol
LogP7.53
Rot. Bonds11

About 2-[5-[4-(6-hydroxyhexoxy)phenyl]thiophen-2-yl]-3-(5-pyridin-4-ylthiophen-2-yl)prop-2-enenitrile

2-[5-[4-(6-hydroxyhexoxy)phenyl]thiophen-2-yl]-3-(5-pyridin-4-ylthiophen-2-yl)prop-2-enenitrile (PubChem CID 175390838) has the molecular formula C28H26N2O2S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 2-[5-[4-(6-hydroxyhexoxy)phenyl]thiophen-2-yl]-3-(5-pyridin-4-ylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[5-[4-(6-hydroxyhexoxy)phenyl]thiophen-2-yl]-3-(5-pyridin-4-ylthiophen-2-yl)prop-2-enenitrile
PubChem CID175390838
Molecular FormulaC28H26N2O2S2
Molecular Weight486.66 g/mol
Exact Mass486.14
IUPAC Name2-[5-[4-(6-hydroxyhexoxy)phenyl]thiophen-2-yl]-3-(5-pyridin-4-ylthiophen-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccncc2)s1)c1ccc(-c2ccc(OCCCCCCO)cc2)s1
InChIInChI=1S/C28H26N2O2S2/c29-20-23(19-25-9-10-26(33-25)22-13-15-30-16-14-22)28-12-11-27(34-28)21-5-7-24(8-6-21)32-18-4-2-1-3-17-31/h5-16,19,31H,1-4,17-18H2
InChIKeyXBICKOBTXMJLPA-UHFFFAOYSA-N
XLogP7.53
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-pyridin-4-ylphenoxy)hexan-1-ol
CID 67931707
6-[4-(5-bromothiophen-2-yl)phenoxy]hexan-1-ol
CID 142710251
5-pyridin-4-yloxypentan-1-ol
CID 46179486
7-pyridin-4-yloxyheptan-1-ol
CID 46179485
(E)-3-[4-[(E)-2-cyano-2-[5-(4-fluorophenyl)thiophen-2-yl]ethenyl]-2,5-dihexoxyphenyl]-2-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enenitrile
CID 132936895
11-[4-[4-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 15113939
(Z)-3-[5-(4-fluorophenyl)thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile
CID 24604426
4-[4-[4-(4-hydroxybutoxy)phenyl]phenoxy]butan-1-ol
CID 71340264
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
(E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile
CID 142736963
(Z)-2-[4-(5-hexylthiophen-2-yl)phenyl]-3-pyridin-4-ylprop-2-enenitrile
CID 102125978

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(6-hydroxyhexoxy)phenyl]thiophen-2-yl]-3-(5-pyridin-4-ylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of 2-[5-[4-(6-hydroxyhexoxy)phenyl]thiophen-2-yl]-3-(5-pyridin-4-ylthiophen-2-yl)prop-2-enenitrile (CID 175390838) is 2-[5-[4-(6-hydroxyhexoxy)phenyl]thiophen-2-yl]-3-(5-pyridin-4-ylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for 2-[5-[4-(6-hydroxyhexoxy)phenyl]thiophen-2-yl]-3-(5-pyridin-4-ylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for 2-[5-[4-(6-hydroxyhexoxy)phenyl]thiophen-2-yl]-3-(5-pyridin-4-ylthiophen-2-yl)prop-2-enenitrile is N#CC(=Cc1ccc(-c2ccncc2)s1)c1ccc(-c2ccc(OCCCCCCO)cc2)s1.
What is the InChIKey of 2-[5-[4-(6-hydroxyhexoxy)phenyl]thiophen-2-yl]-3-(5-pyridin-4-ylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is XBICKOBTXMJLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2S2/c29-20-23(19-25-9-10-26(33-25)22-13-15-30-16-14-22)28-12-11-27(34-28)21-5-7-24(8-6-21)32-18-4-2-1-3-17-31/h5-16,19,31H,1-4,17-18H2.
What are the key properties of 2-[5-[4-(6-hydroxyhexoxy)phenyl]thiophen-2-yl]-3-(5-pyridin-4-ylthiophen-2-yl)prop-2-enenitrile?
2-[5-[4-(6-hydroxyhexoxy)phenyl]thiophen-2-yl]-3-(5-pyridin-4-ylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 486.66 g/mol, XLogP of 7.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(6-hydroxyhexoxy)phenyl]thiophen-2-yl]-3-(5-pyridin-4-ylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 175390838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).