6-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenyl]sulfanylmethyl]quinoline

C26H22N4OS — CID 90665367

IUPAC6-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenyl]sulfanylmethyl]quinoline
SMILESCOc1ccc2nc(CSc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)ccc2c1
InChIInChI=1S/C26H22N4OS/c1-30-26(24(16-28-30)18-11-13-27-14-12-18)19-4-8-23(9-5-19)32-17-21-6-3-20-15-22(31-2)7-10-25(20)29-21/h3-16H,17H2,1-2H3
InChIKeyPCOBPHHJGXAAIU-UHFFFAOYSA-N
MW438.56 g/mol
LogP6.00
Rot. Bonds6

About 6-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenyl]sulfanylmethyl]quinoline

6-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenyl]sulfanylmethyl]quinoline (PubChem CID 90665367) has the molecular formula C26H22N4OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 6-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenyl]sulfanylmethyl]quinoline.

Molecular Properties

Compound Name6-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenyl]sulfanylmethyl]quinoline
PubChem CID90665367
Molecular FormulaC26H22N4OS
Molecular Weight438.56 g/mol
Exact Mass438.15
IUPAC Name6-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenyl]sulfanylmethyl]quinoline
SMILESCOc1ccc2nc(CSc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)ccc2c1
InChIInChI=1S/C26H22N4OS/c1-30-26(24(16-28-30)18-11-13-27-14-12-18)19-4-8-23(9-5-19)32-17-21-6-3-20-15-22(31-2)7-10-25(20)29-21/h3-16H,17H2,1-2H3
InChIKeyPCOBPHHJGXAAIU-UHFFFAOYSA-N
XLogP6.00
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenyl]sulfanylmethyl]quinoline?
The IUPAC name of 6-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenyl]sulfanylmethyl]quinoline (CID 90665367) is 6-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenyl]sulfanylmethyl]quinoline.
What is the SMILES notation for 6-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenyl]sulfanylmethyl]quinoline?
The canonical SMILES for 6-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenyl]sulfanylmethyl]quinoline is COc1ccc2nc(CSc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)ccc2c1.
What is the InChIKey of 6-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenyl]sulfanylmethyl]quinoline?
The InChIKey is PCOBPHHJGXAAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS/c1-30-26(24(16-28-30)18-11-13-27-14-12-18)19-4-8-23(9-5-19)32-17-21-6-3-20-15-22(31-2)7-10-25(20)29-21/h3-16H,17H2,1-2H3.
What are the key properties of 6-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenyl]sulfanylmethyl]quinoline?
6-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenyl]sulfanylmethyl]quinoline has a molecular weight of 438.56 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenyl]sulfanylmethyl]quinoline is sourced from PubChem (CID 90665367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).