imino-[2-[1-(7-methoxyquinolin-4-yl)pyrazol-4-yl]ethyl]-methyl-oxo-λ6-sulfane

C16H18N4O2S — CID 157041075

IUPACimino-[2-[1-(7-methoxyquinolin-4-yl)pyrazol-4-yl]ethyl]-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)CCc1cnn(-c2ccnc3cc(OC)ccc23)c1
InChIInChI=1S/C16H18N4O2S/c1-22-13-3-4-14-15(9-13)18-7-5-16(14)20-11-12(10-19-20)6-8-23(2,17)21/h3-5,7,9-11,17H,6,8H2,1-2H3
InChIKeyCBTAWAHRKNBNES-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.65
Rot. Bonds5

About imino-[2-[1-(7-methoxyquinolin-4-yl)pyrazol-4-yl]ethyl]-methyl-oxo-λ6-sulfane

imino-[2-[1-(7-methoxyquinolin-4-yl)pyrazol-4-yl]ethyl]-methyl-oxo-λ6-sulfane (PubChem CID 157041075) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is imino-[2-[1-(7-methoxyquinolin-4-yl)pyrazol-4-yl]ethyl]-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Nameimino-[2-[1-(7-methoxyquinolin-4-yl)pyrazol-4-yl]ethyl]-methyl-oxo-λ6-sulfane
PubChem CID157041075
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Nameimino-[2-[1-(7-methoxyquinolin-4-yl)pyrazol-4-yl]ethyl]-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)CCc1cnn(-c2ccnc3cc(OC)ccc23)c1
InChIInChI=1S/C16H18N4O2S/c1-22-13-3-4-14-15(9-13)18-7-5-16(14)20-11-12(10-19-20)6-8-23(2,17)21/h3-5,7,9-11,17H,6,8H2,1-2H3
InChIKeyCBTAWAHRKNBNES-UHFFFAOYSA-N
XLogP2.65
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of imino-[2-[1-(7-methoxyquinolin-4-yl)pyrazol-4-yl]ethyl]-methyl-oxo-λ6-sulfane?
The IUPAC name of imino-[2-[1-(7-methoxyquinolin-4-yl)pyrazol-4-yl]ethyl]-methyl-oxo-λ6-sulfane (CID 157041075) is imino-[2-[1-(7-methoxyquinolin-4-yl)pyrazol-4-yl]ethyl]-methyl-oxo-λ6-sulfane.
What is the SMILES notation for imino-[2-[1-(7-methoxyquinolin-4-yl)pyrazol-4-yl]ethyl]-methyl-oxo-λ6-sulfane?
The canonical SMILES for imino-[2-[1-(7-methoxyquinolin-4-yl)pyrazol-4-yl]ethyl]-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)CCc1cnn(-c2ccnc3cc(OC)ccc23)c1.
What is the InChIKey of imino-[2-[1-(7-methoxyquinolin-4-yl)pyrazol-4-yl]ethyl]-methyl-oxo-λ6-sulfane?
The InChIKey is CBTAWAHRKNBNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-22-13-3-4-14-15(9-13)18-7-5-16(14)20-11-12(10-19-20)6-8-23(2,17)21/h3-5,7,9-11,17H,6,8H2,1-2H3.
What are the key properties of imino-[2-[1-(7-methoxyquinolin-4-yl)pyrazol-4-yl]ethyl]-methyl-oxo-λ6-sulfane?
imino-[2-[1-(7-methoxyquinolin-4-yl)pyrazol-4-yl]ethyl]-methyl-oxo-λ6-sulfane has a molecular weight of 330.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[2-[1-(7-methoxyquinolin-4-yl)pyrazol-4-yl]ethyl]-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 157041075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).