3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one

C23H26N2O2S — CID 3620625

IUPAC3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
SMILESCCC(C)n1c(SCC(=O)c2cc(C)c(C)cc2C)nc2ccccc2c1=O
InChIInChI=1S/C23H26N2O2S/c1-6-17(5)25-22(27)18-9-7-8-10-20(18)24-23(25)28-13-21(26)19-12-15(3)14(2)11-16(19)4/h7-12,17H,6,13H2,1-5H3
InChIKeyLNTSFSHSUYITFL-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.27
Rot. Bonds6

About 3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one

3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one (PubChem CID 3620625) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
PubChem CID3620625
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
SMILESCCC(C)n1c(SCC(=O)c2cc(C)c(C)cc2C)nc2ccccc2c1=O
InChIInChI=1S/C23H26N2O2S/c1-6-17(5)25-22(27)18-9-7-8-10-20(18)24-23(25)28-13-21(26)19-12-15(3)14(2)11-16(19)4/h7-12,17H,6,13H2,1-5H3
InChIKeyLNTSFSHSUYITFL-UHFFFAOYSA-N
XLogP5.27
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 7428188
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
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
ethyl N-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 2635460
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2624390
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 2529333
3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 5178415
3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 3305667
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 5217741

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one (CID 3620625) is 3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one is CCC(C)n1c(SCC(=O)c2cc(C)c(C)cc2C)nc2ccccc2c1=O.
What is the InChIKey of 3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one?
The InChIKey is LNTSFSHSUYITFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-6-17(5)25-22(27)18-9-7-8-10-20(18)24-23(25)28-13-21(26)19-12-15(3)14(2)11-16(19)4/h7-12,17H,6,13H2,1-5H3.
What are the key properties of 3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one?
3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 394.54 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 3620625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).