2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one

C26H32N3O3S+ — CID 2487272

IUPAC2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
SMILESCc1ccc(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)cc1C
InChIInChI=1S/C26H31N3O3S/c1-18-9-10-21(17-19(18)2)24(30)20(3)33-26-27-23-8-5-4-7-22(23)25(31)29(26)12-6-11-28-13-15-32-16-14-28/h4-5,7-10,17,20H,6,11-16H2,1-3H3/p+1/t20-/m0/s1
InChIKeyDUJZXSVCJUIPOR-FQEVSTJZSA-O
MW466.63 g/mol
LogP2.68
Rot. Bonds8

About 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one

2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one (PubChem CID 2487272) has the molecular formula C26H32N3O3S+ and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
PubChem CID2487272
Molecular FormulaC26H32N3O3S+
Molecular Weight466.63 g/mol
Exact Mass466.22
IUPAC Name2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
SMILESCc1ccc(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)cc1C
InChIInChI=1S/C26H31N3O3S/c1-18-9-10-21(17-19(18)2)24(30)20(3)33-26-27-23-8-5-4-7-22(23)25(31)29(26)12-6-11-28-13-15-32-16-14-28/h4-5,7-10,17,20H,6,11-16H2,1-3H3/p+1/t20-/m0/s1
InChIKeyDUJZXSVCJUIPOR-FQEVSTJZSA-O
XLogP2.68
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856965
3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 2451745
N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2117328
2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2096661
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2096660
3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 7868885
2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 7868909
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 7875247
2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 92864856
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 7803407
3-[2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium
CID 7582777
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284389

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one?
The IUPAC name of 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one (CID 2487272) is 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one?
The canonical SMILES for 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one is Cc1ccc(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)cc1C.
What is the InChIKey of 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one?
The InChIKey is DUJZXSVCJUIPOR-FQEVSTJZSA-O. The full InChI is InChI=1S/C26H31N3O3S/c1-18-9-10-21(17-19(18)2)24(30)20(3)33-26-27-23-8-5-4-7-22(23)25(31)29(26)12-6-11-28-13-15-32-16-14-28/h4-5,7-10,17,20H,6,11-16H2,1-3H3/p+1/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one?
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one has a molecular weight of 466.63 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one is sourced from PubChem (CID 2487272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).