3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one

C25H27N3O3S — CID 5126982

IUPAC3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one
SMILESCOCCn1c(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)nc2ccccc2c1=O
InChIInChI=1S/C25H27N3O3S/c1-25(2)19-10-6-8-12-21(19)27(3)22(25)15-17(29)16-32-24-26-20-11-7-5-9-18(20)23(30)28(24)13-14-31-4/h5-12,15H,13-14,16H2,1-4H3
InChIKeyZNIIUXNQCUBDEH-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.02
Rot. Bonds7

About 3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one

3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one (PubChem CID 5126982) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one
PubChem CID5126982
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one
SMILESCOCCn1c(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)nc2ccccc2c1=O
InChIInChI=1S/C25H27N3O3S/c1-25(2)19-10-6-8-12-21(19)27(3)22(25)15-17(29)16-32-24-26-20-11-7-5-9-18(20)23(30)28(24)13-14-31-4/h5-12,15H,13-14,16H2,1-4H3
InChIKeyZNIIUXNQCUBDEH-UHFFFAOYSA-N
XLogP4.02
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one
CID 3578396
2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one
CID 5036673
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 2610667
N'-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2610566
N-[(2-chlorophenyl)methyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7455992
ethyl 2-(N-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)acetate
CID 3173058
N-(2-chloro-4-methylphenyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2610690
3-(2-methoxyethyl)-2-(2-phenoxyethylsulfanyl)quinazolin-4-one
CID 2082259
3-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-1,3-oxazolidin-2-one
CID 8840904
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 7856953
2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7455931
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 2610706

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one (CID 5126982) is 3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one is COCCn1c(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)nc2ccccc2c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one?
The InChIKey is ZNIIUXNQCUBDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-25(2)19-10-6-8-12-21(19)27(3)22(25)15-17(29)16-32-24-26-20-11-7-5-9-18(20)23(30)28(24)13-14-31-4/h5-12,15H,13-14,16H2,1-4H3.
What are the key properties of 3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one?
3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one has a molecular weight of 449.58 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 5126982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).