2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one

C28H25N3O2S — CID 5036673

IUPAC2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one
SMILESCN1C(=CC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C28H25N3O2S/c1-28(2)22-14-8-10-16-24(22)30(3)25(28)17-20(32)18-34-27-29-23-15-9-7-13-21(23)26(33)31(27)19-11-5-4-6-12-19/h4-17H,18H2,1-3H3
InChIKeyVBJNHHLDGOKVEL-UHFFFAOYSA-N
MW467.59 g/mol
LogP5.36
Rot. Bonds5

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

2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one (PubChem CID 5036673) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one
PubChem CID5036673
Molecular FormulaC28H25N3O2S
Molecular Weight467.59 g/mol
Exact Mass467.17
IUPAC Name2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one
SMILESCN1C(=CC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C28H25N3O2S/c1-28(2)22-14-8-10-16-24(22)30(3)25(28)17-20(32)18-34-27-29-23-15-9-7-13-21(23)26(33)31(27)19-11-5-4-6-12-19/h4-17H,18H2,1-3H3
InChIKeyVBJNHHLDGOKVEL-UHFFFAOYSA-N
XLogP5.36
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

3-(2-methoxyethyl)-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one
CID 5126982
3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one
CID 3578396
3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one
CID 7774831
(3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 16514173
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
(3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 98555600
(3E)-1-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 97428990
N-(4-acetamidophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4543308
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one (CID 5036673) is 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one is CN1C(=CC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one?
The InChIKey is VBJNHHLDGOKVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-28(2)22-14-8-10-16-24(22)30(3)25(28)17-20(32)18-34-27-29-23-15-9-7-13-21(23)26(33)31(27)19-11-5-4-6-12-19/h4-17H,18H2,1-3H3.
What are the key properties of 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one?
2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one has a molecular weight of 467.59 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 5036673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).