3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one

C22H24N2O3S — CID 7428188

IUPAC3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)CC)cc1
InChIInChI=1S/C22H24N2O3S/c1-4-15(3)24-21(26)18-8-6-7-9-19(18)23-22(24)28-14-20(25)16-10-12-17(13-11-16)27-5-2/h6-13,15H,4-5,14H2,1-3H3/t15-/m0/s1
InChIKeyDBMKYUGMTPSOEK-HNNXBMFYSA-N
MW396.51 g/mol
LogP4.74
Rot. Bonds8

About 3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one

3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 7428188) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID7428188
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)CC)cc1
InChIInChI=1S/C22H24N2O3S/c1-4-15(3)24-21(26)18-8-6-7-9-19(18)23-22(24)28-14-20(25)16-10-12-17(13-11-16)27-5-2/h6-13,15H,4-5,14H2,1-3H3/t15-/m0/s1
InChIKeyDBMKYUGMTPSOEK-HNNXBMFYSA-N
XLogP4.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-[(2S)-butan-2-yl]-2-phenacylsulfanylquinazolin-4-one
CID 2624453
3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2624377
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 7428484
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
CID 7558965
3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 3620625
3-[(2S)-butan-2-yl]-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2529545
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2529335
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 8726960
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2700658
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 2529480
2-phenacylsulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500866
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533078

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 7428188) is 3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one is CCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)CC)cc1.
What is the InChIKey of 3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is DBMKYUGMTPSOEK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-4-15(3)24-21(26)18-8-6-7-9-19(18)23-22(24)28-14-20(25)16-10-12-17(13-11-16)27-5-2/h6-13,15H,4-5,14H2,1-3H3/t15-/m0/s1.
What are the key properties of 3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 396.51 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 7428188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).