2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

C22H32N3O3S+ — CID 8951105

IUPAC2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESCC(C)C[NH+]1CCO[C@H](CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)C1
InChIInChI=1S/C22H31N3O3S/c1-16(2)12-24-9-11-28-18(13-24)15-29-22-23-20-8-4-3-7-19(20)21(26)25(22)14-17-6-5-10-27-17/h3-4,7-8,16-18H,5-6,9-15H2,1-2H3/p+1/t17-,18-/m0/s1
InChIKeyNNPQRTZTQAPCBT-ROUUACIJSA-O
MW418.58 g/mol
LogP1.61
Rot. Bonds7

About 2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 8951105) has the molecular formula C22H32N3O3S+ and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
PubChem CID8951105
Molecular FormulaC22H32N3O3S+
Molecular Weight418.58 g/mol
Exact Mass418.22
IUPAC Name2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESCC(C)C[NH+]1CCO[C@H](CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)C1
InChIInChI=1S/C22H31N3O3S/c1-16(2)12-24-9-11-28-18(13-24)15-29-22-23-20-8-4-3-7-19(20)21(26)25(22)14-17-6-5-10-27-17/h3-4,7-8,16-18H,5-6,9-15H2,1-2H3/p+1/t17-,18-/m0/s1
InChIKeyNNPQRTZTQAPCBT-ROUUACIJSA-O
XLogP1.61
TPSA57.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

N-(1-cyclopropylethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 51215577
N,N-dimethyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869023
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 26919048
N-[(2S)-3-methylbutan-2-yl]-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869030
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 42972856
2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869158
3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 5099069
N-carbamoyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2651496
2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one
CID 78761732
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (CID 8951105) is 2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is CC(C)C[NH+]1CCO[C@H](CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)C1.
What is the InChIKey of 2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is NNPQRTZTQAPCBT-ROUUACIJSA-O. The full InChI is InChI=1S/C22H31N3O3S/c1-16(2)12-24-9-11-28-18(13-24)15-29-22-23-20-8-4-3-7-19(20)21(26)25(22)14-17-6-5-10-27-17/h3-4,7-8,16-18H,5-6,9-15H2,1-2H3/p+1/t17-,18-/m0/s1.
What are the key properties of 2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 418.58 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 8951105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).