[3-[(6,7-dimethoxyquinazolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane

C18H19N3O4S — CID 166561912

IUPAC[3-[(6,7-dimethoxyquinazolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cccc(COc2ncnc3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C18H19N3O4S/c1-23-16-8-14-15(9-17(16)24-2)20-11-21-18(14)25-10-12-5-4-6-13(7-12)26(3,19)22/h4-9,11,19H,10H2,1-3H3
InChIKeyDVDRGQJJBZUNGQ-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.26
Rot. Bonds6

About [3-[(6,7-dimethoxyquinazolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane

[3-[(6,7-dimethoxyquinazolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 166561912) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is [3-[(6,7-dimethoxyquinazolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[3-[(6,7-dimethoxyquinazolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane
PubChem CID166561912
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name[3-[(6,7-dimethoxyquinazolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cccc(COc2ncnc3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C18H19N3O4S/c1-23-16-8-14-15(9-17(16)24-2)20-11-21-18(14)25-10-12-5-4-6-13(7-12)26(3,19)22/h4-9,11,19H,10H2,1-3H3
InChIKeyDVDRGQJJBZUNGQ-UHFFFAOYSA-N
XLogP3.26
TPSA94.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[(6,7-dimethoxyquinazolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [3-[(6,7-dimethoxyquinazolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane (CID 166561912) is [3-[(6,7-dimethoxyquinazolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [3-[(6,7-dimethoxyquinazolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [3-[(6,7-dimethoxyquinazolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1cccc(COc2ncnc3cc(OC)c(OC)cc23)c1.
What is the InChIKey of [3-[(6,7-dimethoxyquinazolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is DVDRGQJJBZUNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-23-16-8-14-15(9-17(16)24-2)20-11-21-18(14)25-10-12-5-4-6-13(7-12)26(3,19)22/h4-9,11,19H,10H2,1-3H3.
What are the key properties of [3-[(6,7-dimethoxyquinazolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane?
[3-[(6,7-dimethoxyquinazolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 373.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6,7-dimethoxyquinazolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 166561912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).