imino-[3-[(1S)-1-(7-methoxyquinolin-4-yl)oxyethyl]phenyl]-methyl-oxo-λ6-sulfane

C19H20N2O3S — CID 166561859

IUPACimino-[3-[(1S)-1-(7-methoxyquinolin-4-yl)oxyethyl]phenyl]-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cccc([C@H](C)Oc2ccnc3cc(OC)ccc23)c1
InChIInChI=1S/C19H20N2O3S/c1-13(14-5-4-6-16(11-14)25(3,20)22)24-19-9-10-21-18-12-15(23-2)7-8-17(18)19/h4-13,20H,1-3H3/t13-,25?/m0/s1
InChIKeyAHDTTWDTXBTLES-GLLGCSJKSA-N
MW356.45 g/mol
LogP4.42
Rot. Bonds5

About imino-[3-[(1S)-1-(7-methoxyquinolin-4-yl)oxyethyl]phenyl]-methyl-oxo-λ6-sulfane

imino-[3-[(1S)-1-(7-methoxyquinolin-4-yl)oxyethyl]phenyl]-methyl-oxo-λ6-sulfane (PubChem CID 166561859) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is imino-[3-[(1S)-1-(7-methoxyquinolin-4-yl)oxyethyl]phenyl]-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Nameimino-[3-[(1S)-1-(7-methoxyquinolin-4-yl)oxyethyl]phenyl]-methyl-oxo-λ6-sulfane
PubChem CID166561859
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Nameimino-[3-[(1S)-1-(7-methoxyquinolin-4-yl)oxyethyl]phenyl]-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cccc([C@H](C)Oc2ccnc3cc(OC)ccc23)c1
InChIInChI=1S/C19H20N2O3S/c1-13(14-5-4-6-16(11-14)25(3,20)22)24-19-9-10-21-18-12-15(23-2)7-8-17(18)19/h4-13,20H,1-3H3/t13-,25?/m0/s1
InChIKeyAHDTTWDTXBTLES-GLLGCSJKSA-N
XLogP4.42
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of imino-[3-[(1S)-1-(7-methoxyquinolin-4-yl)oxyethyl]phenyl]-methyl-oxo-λ6-sulfane?
The IUPAC name of imino-[3-[(1S)-1-(7-methoxyquinolin-4-yl)oxyethyl]phenyl]-methyl-oxo-λ6-sulfane (CID 166561859) is imino-[3-[(1S)-1-(7-methoxyquinolin-4-yl)oxyethyl]phenyl]-methyl-oxo-λ6-sulfane.
What is the SMILES notation for imino-[3-[(1S)-1-(7-methoxyquinolin-4-yl)oxyethyl]phenyl]-methyl-oxo-λ6-sulfane?
The canonical SMILES for imino-[3-[(1S)-1-(7-methoxyquinolin-4-yl)oxyethyl]phenyl]-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1cccc([C@H](C)Oc2ccnc3cc(OC)ccc23)c1.
What is the InChIKey of imino-[3-[(1S)-1-(7-methoxyquinolin-4-yl)oxyethyl]phenyl]-methyl-oxo-λ6-sulfane?
The InChIKey is AHDTTWDTXBTLES-GLLGCSJKSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13(14-5-4-6-16(11-14)25(3,20)22)24-19-9-10-21-18-12-15(23-2)7-8-17(18)19/h4-13,20H,1-3H3/t13-,25?/m0/s1.
What are the key properties of imino-[3-[(1S)-1-(7-methoxyquinolin-4-yl)oxyethyl]phenyl]-methyl-oxo-λ6-sulfane?
imino-[3-[(1S)-1-(7-methoxyquinolin-4-yl)oxyethyl]phenyl]-methyl-oxo-λ6-sulfane has a molecular weight of 356.45 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[3-[(1S)-1-(7-methoxyquinolin-4-yl)oxyethyl]phenyl]-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 166561859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).