2-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one

C28H30N3O2S+ — CID 2566897

IUPAC2-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one
SMILESCCc1ccc(-n2c(SC[C@H]3C[NH+](Cc4ccccc4)CCO3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H29N3O2S/c1-2-21-12-14-23(15-13-21)31-27(32)25-10-6-7-11-26(25)29-28(31)34-20-24-19-30(16-17-33-24)18-22-8-4-3-5-9-22/h3-15,24H,2,16-20H2,1H3/p+1/t24-/m1/s1
InChIKeyGLCHCAKVWJHXTD-XMMPIXPASA-O
MW472.63 g/mol
LogP3.52
Rot. Bonds7

About 2-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one

2-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one (PubChem CID 2566897) has the molecular formula C28H30N3O2S+ and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one
PubChem CID2566897
Molecular FormulaC28H30N3O2S+
Molecular Weight472.63 g/mol
Exact Mass472.21
IUPAC Name2-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one
SMILESCCc1ccc(-n2c(SC[C@H]3C[NH+](Cc4ccccc4)CCO3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H29N3O2S/c1-2-21-12-14-23(15-13-21)31-27(32)25-10-6-7-11-26(25)29-28(31)34-20-24-19-30(16-17-33-24)18-22-8-4-3-5-9-22/h3-15,24H,2,16-20H2,1H3/p+1/t24-/m1/s1
InChIKeyGLCHCAKVWJHXTD-XMMPIXPASA-O
XLogP3.52
TPSA48.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one with MolForge

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Related Compounds

2-[(4-benzylmorpholin-2-yl)methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one
CID 4833615
3-(4-ethoxyphenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 7821490
3-(4-ethylphenyl)-2-(1,2-oxazol-5-ylmethylsulfanyl)quinazolin-4-one
CID 154799020
2-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 8951105
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)quinazolin-4-one
CID 16534195
3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one
CID 9322861
3-(3,5-dimethylphenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 4812088
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one
CID 35358675
3-(4-ethylphenyl)-2-methylquinazolin-4-one;hydrochloride
CID 165362442
2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 2605057
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one?
The IUPAC name of 2-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one (CID 2566897) is 2-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one is CCc1ccc(-n2c(SC[C@H]3C[NH+](Cc4ccccc4)CCO3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one?
The InChIKey is GLCHCAKVWJHXTD-XMMPIXPASA-O. The full InChI is InChI=1S/C28H29N3O2S/c1-2-21-12-14-23(15-13-21)31-27(32)25-10-6-7-11-26(25)29-28(31)34-20-24-19-30(16-17-33-24)18-22-8-4-3-5-9-22/h3-15,24H,2,16-20H2,1H3/p+1/t24-/m1/s1.
What are the key properties of 2-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one?
2-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one has a molecular weight of 472.63 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one is sourced from PubChem (CID 2566897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).