imino-[3-[(7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane

C17H17N3O3S — CID 166562014

IUPACimino-[3-[(7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cccc(COc2ncnc3cc(OC)ccc23)c1
InChIInChI=1S/C17H17N3O3S/c1-22-13-6-7-15-16(9-13)19-11-20-17(15)23-10-12-4-3-5-14(8-12)24(2,18)21/h3-9,11,18H,10H2,1-2H3
InChIKeyYVJQJKLPGSEINP-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.25
Rot. Bonds5

About imino-[3-[(7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane

imino-[3-[(7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane (PubChem CID 166562014) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is imino-[3-[(7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Nameimino-[3-[(7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane
PubChem CID166562014
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Nameimino-[3-[(7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cccc(COc2ncnc3cc(OC)ccc23)c1
InChIInChI=1S/C17H17N3O3S/c1-22-13-6-7-15-16(9-13)19-11-20-17(15)23-10-12-4-3-5-14(8-12)24(2,18)21/h3-9,11,18H,10H2,1-2H3
InChIKeyYVJQJKLPGSEINP-UHFFFAOYSA-N
XLogP3.25
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of imino-[3-[(7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane?
The IUPAC name of imino-[3-[(7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane (CID 166562014) is imino-[3-[(7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane.
What is the SMILES notation for imino-[3-[(7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane?
The canonical SMILES for imino-[3-[(7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1cccc(COc2ncnc3cc(OC)ccc23)c1.
What is the InChIKey of imino-[3-[(7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane?
The InChIKey is YVJQJKLPGSEINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-22-13-6-7-15-16(9-13)19-11-20-17(15)23-10-12-4-3-5-14(8-12)24(2,18)21/h3-9,11,18H,10H2,1-2H3.
What are the key properties of imino-[3-[(7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane?
imino-[3-[(7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane has a molecular weight of 343.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[3-[(7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 166562014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).