3-methoxy-5-[[6-[(methylidene-oxo-phenyl-λ6-sulfanyl)amino]quinolin-4-yl]amino]phenol

C23H21N3O3S — CID 91300632

IUPAC3-methoxy-5-[[6-[(methylidene-oxo-phenyl-λ6-sulfanyl)amino]quinolin-4-yl]amino]phenol
SMILESC=S(=O)(Nc1ccc2nccc(Nc3cc(O)cc(OC)c3)c2c1)c1ccccc1
InChIInChI=1S/C23H21N3O3S/c1-29-19-13-17(12-18(27)15-19)25-23-10-11-24-22-9-8-16(14-21(22)23)26-30(2,28)20-6-4-3-5-7-20/h3-15,27H,2H2,1H3,(H,24,25)(H,26,28)
InChIKeyKHGNCANPTLBLKX-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.80
Rot. Bonds6

About 3-methoxy-5-[[6-[(methylidene-oxo-phenyl-λ6-sulfanyl)amino]quinolin-4-yl]amino]phenol

3-methoxy-5-[[6-[(methylidene-oxo-phenyl-λ6-sulfanyl)amino]quinolin-4-yl]amino]phenol (PubChem CID 91300632) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-methoxy-5-[[6-[(methylidene-oxo-phenyl-λ6-sulfanyl)amino]quinolin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-methoxy-5-[[6-[(methylidene-oxo-phenyl-λ6-sulfanyl)amino]quinolin-4-yl]amino]phenol
PubChem CID91300632
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name3-methoxy-5-[[6-[(methylidene-oxo-phenyl-λ6-sulfanyl)amino]quinolin-4-yl]amino]phenol
SMILESC=S(=O)(Nc1ccc2nccc(Nc3cc(O)cc(OC)c3)c2c1)c1ccccc1
InChIInChI=1S/C23H21N3O3S/c1-29-19-13-17(12-18(27)15-19)25-23-10-11-24-22-9-8-16(14-21(22)23)26-30(2,28)20-6-4-3-5-7-20/h3-15,27H,2H2,1H3,(H,24,25)(H,26,28)
InChIKeyKHGNCANPTLBLKX-UHFFFAOYSA-N
XLogP4.80
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[[6-[(methylidene-oxo-phenyl-λ6-sulfanyl)amino]quinolin-4-yl]amino]phenol?
The IUPAC name of 3-methoxy-5-[[6-[(methylidene-oxo-phenyl-λ6-sulfanyl)amino]quinolin-4-yl]amino]phenol (CID 91300632) is 3-methoxy-5-[[6-[(methylidene-oxo-phenyl-λ6-sulfanyl)amino]quinolin-4-yl]amino]phenol.
What is the SMILES notation for 3-methoxy-5-[[6-[(methylidene-oxo-phenyl-λ6-sulfanyl)amino]quinolin-4-yl]amino]phenol?
The canonical SMILES for 3-methoxy-5-[[6-[(methylidene-oxo-phenyl-λ6-sulfanyl)amino]quinolin-4-yl]amino]phenol is C=S(=O)(Nc1ccc2nccc(Nc3cc(O)cc(OC)c3)c2c1)c1ccccc1.
What is the InChIKey of 3-methoxy-5-[[6-[(methylidene-oxo-phenyl-λ6-sulfanyl)amino]quinolin-4-yl]amino]phenol?
The InChIKey is KHGNCANPTLBLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-29-19-13-17(12-18(27)15-19)25-23-10-11-24-22-9-8-16(14-21(22)23)26-30(2,28)20-6-4-3-5-7-20/h3-15,27H,2H2,1H3,(H,24,25)(H,26,28).
What are the key properties of 3-methoxy-5-[[6-[(methylidene-oxo-phenyl-λ6-sulfanyl)amino]quinolin-4-yl]amino]phenol?
3-methoxy-5-[[6-[(methylidene-oxo-phenyl-λ6-sulfanyl)amino]quinolin-4-yl]amino]phenol has a molecular weight of 419.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[[6-[(methylidene-oxo-phenyl-λ6-sulfanyl)amino]quinolin-4-yl]amino]phenol is sourced from PubChem (CID 91300632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).