8-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]sulfanylmethyl]quinoline

C26H22N4OS — CID 90665380

IUPAC8-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]sulfanylmethyl]quinoline
SMILESCOc1cccc2ccc(CSc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)nc12
InChIInChI=1S/C26H22N4OS/c1-30-16-23(18-12-14-27-15-13-18)25(29-30)20-7-10-22(11-8-20)32-17-21-9-6-19-4-3-5-24(31-2)26(19)28-21/h3-16H,17H2,1-2H3
InChIKeyISWQPFIAGSGDGW-UHFFFAOYSA-N
MW438.56 g/mol
LogP6.00
Rot. Bonds6

About 8-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]sulfanylmethyl]quinoline

8-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]sulfanylmethyl]quinoline (PubChem CID 90665380) has the molecular formula C26H22N4OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 8-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]sulfanylmethyl]quinoline.

Molecular Properties

Compound Name8-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]sulfanylmethyl]quinoline
PubChem CID90665380
Molecular FormulaC26H22N4OS
Molecular Weight438.56 g/mol
Exact Mass438.15
IUPAC Name8-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]sulfanylmethyl]quinoline
SMILESCOc1cccc2ccc(CSc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)nc12
InChIInChI=1S/C26H22N4OS/c1-30-16-23(18-12-14-27-15-13-18)25(29-30)20-7-10-22(11-8-20)32-17-21-9-6-19-4-3-5-24(31-2)26(19)28-21/h3-16H,17H2,1-2H3
InChIKeyISWQPFIAGSGDGW-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 8-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]sulfanylmethyl]quinoline?
The IUPAC name of 8-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]sulfanylmethyl]quinoline (CID 90665380) is 8-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]sulfanylmethyl]quinoline.
What is the SMILES notation for 8-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]sulfanylmethyl]quinoline?
The canonical SMILES for 8-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]sulfanylmethyl]quinoline is COc1cccc2ccc(CSc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)nc12.
What is the InChIKey of 8-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]sulfanylmethyl]quinoline?
The InChIKey is ISWQPFIAGSGDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS/c1-30-16-23(18-12-14-27-15-13-18)25(29-30)20-7-10-22(11-8-20)32-17-21-9-6-19-4-3-5-24(31-2)26(19)28-21/h3-16H,17H2,1-2H3.
What are the key properties of 8-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]sulfanylmethyl]quinoline?
8-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-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 8-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]sulfanylmethyl]quinoline is sourced from PubChem (CID 90665380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).