6-(1-benzothiophen-3-yl)-4-[(3E)-5,6-dimethyl-2-pyridin-2-ylhepta-1,3,5-trien-3-yl]oxyquinoline

C31H26N2OS — CID 143092820

IUPAC6-(1-benzothiophen-3-yl)-4-[(3E)-5,6-dimethyl-2-pyridin-2-ylhepta-1,3,5-trien-3-yl]oxyquinoline
SMILESC=C(/C(=C\C(C)=C(C)C)Oc1ccnc2ccc(-c3csc4ccccc34)cc12)c1ccccn1
InChIInChI=1S/C31H26N2OS/c1-20(2)21(3)17-30(22(4)27-10-7-8-15-32-27)34-29-14-16-33-28-13-12-23(18-25(28)29)26-19-35-31-11-6-5-9-24(26)31/h5-19H,4H2,1-3H3/b30-17+
InChIKeyUIBPPXOGKQHLDT-OCSSWDANSA-N
MW474.63 g/mol
LogP8.84
Rot. Bonds6

About 6-(1-benzothiophen-3-yl)-4-[(3E)-5,6-dimethyl-2-pyridin-2-ylhepta-1,3,5-trien-3-yl]oxyquinoline

6-(1-benzothiophen-3-yl)-4-[(3E)-5,6-dimethyl-2-pyridin-2-ylhepta-1,3,5-trien-3-yl]oxyquinoline (PubChem CID 143092820) has the molecular formula C31H26N2OS and a molecular weight of 474.63 g/mol. Its IUPAC name is 6-(1-benzothiophen-3-yl)-4-[(3E)-5,6-dimethyl-2-pyridin-2-ylhepta-1,3,5-trien-3-yl]oxyquinoline.

Molecular Properties

Compound Name6-(1-benzothiophen-3-yl)-4-[(3E)-5,6-dimethyl-2-pyridin-2-ylhepta-1,3,5-trien-3-yl]oxyquinoline
PubChem CID143092820
Molecular FormulaC31H26N2OS
Molecular Weight474.63 g/mol
Exact Mass474.18
IUPAC Name6-(1-benzothiophen-3-yl)-4-[(3E)-5,6-dimethyl-2-pyridin-2-ylhepta-1,3,5-trien-3-yl]oxyquinoline
SMILESC=C(/C(=C\C(C)=C(C)C)Oc1ccnc2ccc(-c3csc4ccccc34)cc12)c1ccccn1
InChIInChI=1S/C31H26N2OS/c1-20(2)21(3)17-30(22(4)27-10-7-8-15-32-27)34-29-14-16-33-28-13-12-23(18-25(28)29)26-19-35-31-11-6-5-9-24(26)31/h5-19H,4H2,1-3H3/b30-17+
InChIKeyUIBPPXOGKQHLDT-OCSSWDANSA-N
XLogP8.84
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-3-yl)-4-[(3E)-5,6-dimethyl-2-pyridin-2-ylhepta-1,3,5-trien-3-yl]oxyquinoline?
The IUPAC name of 6-(1-benzothiophen-3-yl)-4-[(3E)-5,6-dimethyl-2-pyridin-2-ylhepta-1,3,5-trien-3-yl]oxyquinoline (CID 143092820) is 6-(1-benzothiophen-3-yl)-4-[(3E)-5,6-dimethyl-2-pyridin-2-ylhepta-1,3,5-trien-3-yl]oxyquinoline.
What is the SMILES notation for 6-(1-benzothiophen-3-yl)-4-[(3E)-5,6-dimethyl-2-pyridin-2-ylhepta-1,3,5-trien-3-yl]oxyquinoline?
The canonical SMILES for 6-(1-benzothiophen-3-yl)-4-[(3E)-5,6-dimethyl-2-pyridin-2-ylhepta-1,3,5-trien-3-yl]oxyquinoline is C=C(/C(=C\C(C)=C(C)C)Oc1ccnc2ccc(-c3csc4ccccc34)cc12)c1ccccn1.
What is the InChIKey of 6-(1-benzothiophen-3-yl)-4-[(3E)-5,6-dimethyl-2-pyridin-2-ylhepta-1,3,5-trien-3-yl]oxyquinoline?
The InChIKey is UIBPPXOGKQHLDT-OCSSWDANSA-N. The full InChI is InChI=1S/C31H26N2OS/c1-20(2)21(3)17-30(22(4)27-10-7-8-15-32-27)34-29-14-16-33-28-13-12-23(18-25(28)29)26-19-35-31-11-6-5-9-24(26)31/h5-19H,4H2,1-3H3/b30-17+.
What are the key properties of 6-(1-benzothiophen-3-yl)-4-[(3E)-5,6-dimethyl-2-pyridin-2-ylhepta-1,3,5-trien-3-yl]oxyquinoline?
6-(1-benzothiophen-3-yl)-4-[(3E)-5,6-dimethyl-2-pyridin-2-ylhepta-1,3,5-trien-3-yl]oxyquinoline has a molecular weight of 474.63 g/mol, XLogP of 8.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-3-yl)-4-[(3E)-5,6-dimethyl-2-pyridin-2-ylhepta-1,3,5-trien-3-yl]oxyquinoline is sourced from PubChem (CID 143092820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).