6-morpholin-4-yl-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one

C17H21N3O3S — CID 3241765

IUPAC6-morpholin-4-yl-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CC1CCCO1
InChIInChI=1S/C17H21N3O3S/c21-16-14-10-12(19-5-8-22-9-6-19)3-4-15(14)18-17(24)20(16)11-13-2-1-7-23-13/h3-4,10,13H,1-2,5-9,11H2,(H,18,24)
InChIKeyZSYUQGVIQIAMTP-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.07
Rot. Bonds3

About 6-morpholin-4-yl-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one

6-morpholin-4-yl-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3241765) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 6-morpholin-4-yl-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-morpholin-4-yl-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3241765
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name6-morpholin-4-yl-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CC1CCCO1
InChIInChI=1S/C17H21N3O3S/c21-16-14-10-12(19-5-8-22-9-6-19)3-4-15(14)18-17(24)20(16)11-13-2-1-7-23-13/h3-4,10,13H,1-2,5-9,11H2,(H,18,24)
InChIKeyZSYUQGVIQIAMTP-UHFFFAOYSA-N
XLogP2.07
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-morpholin-4-yl-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-morpholin-4-yl-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 3241765) is 6-morpholin-4-yl-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-morpholin-4-yl-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-morpholin-4-yl-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CC1CCCO1.
What is the InChIKey of 6-morpholin-4-yl-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ZSYUQGVIQIAMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-16-14-10-12(19-5-8-22-9-6-19)3-4-15(14)18-17(24)20(16)11-13-2-1-7-23-13/h3-4,10,13H,1-2,5-9,11H2,(H,18,24).
What are the key properties of 6-morpholin-4-yl-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
6-morpholin-4-yl-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 347.44 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-morpholin-4-yl-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3241765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).