3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one

C23H25N3O2S — CID 7845428

IUPAC3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
SMILESCc1ccc(-n2c(S[C@@H](C)C(=O)N3CCCC3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C23H25N3O2S/c1-15-10-11-18(14-16(15)2)26-22(28)19-8-4-5-9-20(19)24-23(26)29-17(3)21(27)25-12-6-7-13-25/h4-5,8-11,14,17H,6-7,12-13H2,1-3H3/t17-/m0/s1
InChIKeySSKYLVCZVCPCAF-KRWDZBQOSA-N
MW407.54 g/mol
LogP4.11
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one

3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one (PubChem CID 7845428) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
PubChem CID7845428
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
SMILESCc1ccc(-n2c(S[C@@H](C)C(=O)N3CCCC3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C23H25N3O2S/c1-15-10-11-18(14-16(15)2)26-22(28)19-8-4-5-9-20(19)24-23(26)29-17(3)21(27)25-12-6-7-13-25/h4-5,8-11,14,17H,6-7,12-13H2,1-3H3/t17-/m0/s1
InChIKeySSKYLVCZVCPCAF-KRWDZBQOSA-N
XLogP4.11
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
CID 42736170
(2S)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419965
3-(3-methoxyphenyl)-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7440062
(2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2631681
ethyl 1-[(2R)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 33113039
3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one
CID 46618478
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 16531959
2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 42889015
3-(3-chlorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 16500242
3-(3,5-dimethylphenyl)-2-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 24576532
3-(4-fluorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 42736119
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46617387

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one (CID 7845428) is 3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one is Cc1ccc(-n2c(S[C@@H](C)C(=O)N3CCCC3)nc3ccccc3c2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one?
The InChIKey is SSKYLVCZVCPCAF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-15-10-11-18(14-16(15)2)26-22(28)19-8-4-5-9-20(19)24-23(26)29-17(3)21(27)25-12-6-7-13-25/h4-5,8-11,14,17H,6-7,12-13H2,1-3H3/t17-/m0/s1.
What are the key properties of 3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one?
3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one has a molecular weight of 407.54 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one is sourced from PubChem (CID 7845428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).