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

C22H24N2O3S — CID 7856965

IUPAC2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(S[C@@H](C)C(=O)c2ccc(C)c(C)c2)nc2ccccc2c1=O
InChIInChI=1S/C22H24N2O3S/c1-14-9-10-17(13-15(14)2)20(25)16(3)28-22-23-19-8-6-5-7-18(19)21(26)24(22)11-12-27-4/h5-10,13,16H,11-12H2,1-4H3/t16-/m0/s1
InChIKeyRQPMSNPEQMPCDO-INIZCTEOSA-N
MW396.51 g/mol
LogP4.02
Rot. Bonds7

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

2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one (PubChem CID 7856965) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
PubChem CID7856965
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(S[C@@H](C)C(=O)c2ccc(C)c(C)c2)nc2ccccc2c1=O
InChIInChI=1S/C22H24N2O3S/c1-14-9-10-17(13-15(14)2)20(25)16(3)28-22-23-19-8-6-5-7-18(19)21(26)24(22)11-12-27-4/h5-10,13,16H,11-12H2,1-4H3/t16-/m0/s1
InChIKeyRQPMSNPEQMPCDO-INIZCTEOSA-N
XLogP4.02
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 9360498
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-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46284218
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
2-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7979141
2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7979144
2-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856939
2-[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856940
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 7803407
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 2487272
(2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7455812

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The IUPAC name of 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one (CID 7856965) is 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The canonical SMILES for 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one is COCCn1c(S[C@@H](C)C(=O)c2ccc(C)c(C)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The InChIKey is RQPMSNPEQMPCDO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-14-9-10-17(13-15(14)2)20(25)16(3)28-22-23-19-8-6-5-7-18(19)21(26)24(22)11-12-27-4/h5-10,13,16H,11-12H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one has a molecular weight of 396.51 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 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-(2-methoxyethyl)quinazolin-4-one is sourced from PubChem (CID 7856965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).