3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one

C17H22N2O2S — CID 47013379

IUPAC3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one
SMILESO=C1c2ccccc2NC2(CCSCC2)N1CC1CCCO1
InChIInChI=1S/C17H22N2O2S/c20-16-14-5-1-2-6-15(14)18-17(7-10-22-11-8-17)19(16)12-13-4-3-9-21-13/h1-2,5-6,13,18H,3-4,7-12H2
InChIKeyDNLPSFIELXALJR-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.96
Rot. Bonds2

About 3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one

3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one (PubChem CID 47013379) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one
PubChem CID47013379
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one
SMILESO=C1c2ccccc2NC2(CCSCC2)N1CC1CCCO1
InChIInChI=1S/C17H22N2O2S/c20-16-14-5-1-2-6-15(14)18-17(7-10-22-11-8-17)19(16)12-13-4-3-9-21-13/h1-2,5-6,13,18H,3-4,7-12H2
InChIKeyDNLPSFIELXALJR-UHFFFAOYSA-N
XLogP2.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(Morpholin-4-yl)propyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 724507
3-(3-morpholinopropyl)-2-phenyl-2,3-dihydro-4(1H)-quinazolinone
CID 2813224
N-isopropyl-4-oxo-3-(tetrahydrofuran-2-ylmethyl)-2-thioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 4175631
3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3242255
3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4084417
2-[4-[1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-quinazolinyl]phenyl]-N-(2-oxolanylmethyl)acetamide
CID 12005190
2-{4-[1-(4-fluorobenzyl)-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]phenyl}-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 12005191
3-(4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(tetrahydrofuran-2-ylmethyl)propanamide
CID 3239930
3-(3-isopropoxypropyl)-6-morpholin-4-yl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 3240809
2,4-dioxo-3-(2-oxolanylmethyl)-N-pentyl-1H-quinazoline-7-carboxamide
CID 3241299
6-morpholin-4-yl-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3241765
N-cyclohexyl-2,4-dioxo-3-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 3243224

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one?
The IUPAC name of 3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one (CID 47013379) is 3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one?
The canonical SMILES for 3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one is O=C1c2ccccc2NC2(CCSCC2)N1CC1CCCO1.
What is the InChIKey of 3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one?
The InChIKey is DNLPSFIELXALJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c20-16-14-5-1-2-6-15(14)18-17(7-10-22-11-8-17)19(16)12-13-4-3-9-21-13/h1-2,5-6,13,18H,3-4,7-12H2.
What are the key properties of 3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one?
3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one has a molecular weight of 318.44 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one is sourced from PubChem (CID 47013379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).