4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol

C22H20N2OS2 — CID 24827632

IUPAC4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol
SMILESCOc1c(Sc2c(S)c(C(C)C)nc3ccccc23)cnc2ccccc12
InChIInChI=1S/C22H20N2OS2/c1-13(2)19-21(26)22(15-9-5-7-11-17(15)24-19)27-18-12-23-16-10-6-4-8-14(16)20(18)25-3/h4-13,26H,1-3H3
InChIKeyXWROPXFVGJTWQA-UHFFFAOYSA-N
MW392.55 g/mol
LogP6.35
Rot. Bonds4

About 4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol

4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol (PubChem CID 24827632) has the molecular formula C22H20N2OS2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol.

Molecular Properties

Compound Name4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol
PubChem CID24827632
Molecular FormulaC22H20N2OS2
Molecular Weight392.55 g/mol
Exact Mass392.10
IUPAC Name4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol
SMILESCOc1c(Sc2c(S)c(C(C)C)nc3ccccc23)cnc2ccccc12
InChIInChI=1S/C22H20N2OS2/c1-13(2)19-21(26)22(15-9-5-7-11-17(15)24-19)27-18-12-23-16-10-6-4-8-14(16)20(18)25-3/h4-13,26H,1-3H3
InChIKeyXWROPXFVGJTWQA-UHFFFAOYSA-N
XLogP6.35
TPSA35.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol?
The IUPAC name of 4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol (CID 24827632) is 4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol.
What is the SMILES notation for 4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol?
The canonical SMILES for 4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol is COc1c(Sc2c(S)c(C(C)C)nc3ccccc23)cnc2ccccc12.
What is the InChIKey of 4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol?
The InChIKey is XWROPXFVGJTWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS2/c1-13(2)19-21(26)22(15-9-5-7-11-17(15)24-19)27-18-12-23-16-10-6-4-8-14(16)20(18)25-3/h4-13,26H,1-3H3.
What are the key properties of 4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol?
4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol has a molecular weight of 392.55 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyquinolin-3-yl)sulfanyl-2-propan-2-ylquinoline-3-thiol is sourced from PubChem (CID 24827632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).