6,7-dimethoxy-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one

C17H23N3O4S — CID 1251686

IUPAC6,7-dimethoxy-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1cc2[nH]c(=S)n(CCCN3CCOCC3)c(=O)c2cc1OC
InChIInChI=1S/C17H23N3O4S/c1-22-14-10-12-13(11-15(14)23-2)18-17(25)20(16(12)21)5-3-4-19-6-8-24-9-7-19/h10-11H,3-9H2,1-2H3,(H,18,25)
InChIKeyMGYKVWMDXMVDDL-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.80
Rot. Bonds6

About 6,7-dimethoxy-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one

6,7-dimethoxy-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 1251686) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID1251686
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name6,7-dimethoxy-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1cc2[nH]c(=S)n(CCCN3CCOCC3)c(=O)c2cc1OC
InChIInChI=1S/C17H23N3O4S/c1-22-14-10-12-13(11-15(14)23-2)18-17(25)20(16(12)21)5-3-4-19-6-8-24-9-7-19/h10-11H,3-9H2,1-2H3,(H,18,25)
InChIKeyMGYKVWMDXMVDDL-UHFFFAOYSA-N
XLogP1.80
TPSA68.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6,7-dimethoxy-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6,7-dimethoxy-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 1251686) is 6,7-dimethoxy-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6,7-dimethoxy-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6,7-dimethoxy-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one is COc1cc2[nH]c(=S)n(CCCN3CCOCC3)c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is MGYKVWMDXMVDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-22-14-10-12-13(11-15(14)23-2)18-17(25)20(16(12)21)5-3-4-19-6-8-24-9-7-19/h10-11H,3-9H2,1-2H3,(H,18,25).
What are the key properties of 6,7-dimethoxy-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
6,7-dimethoxy-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 365.46 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 1251686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).