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

C30H29N3O2S — CID 3578396

IUPAC3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one
SMILESCc1ccc(Cn2c(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C30H29N3O2S/c1-20-13-15-21(16-14-20)18-33-28(35)23-9-5-7-11-25(23)31-29(33)36-19-22(34)17-27-30(2,3)24-10-6-8-12-26(24)32(27)4/h5-17H,18-19H2,1-4H3
InChIKeyHETAJBMRFLFUQF-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.73
Rot. Bonds6

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

3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one (PubChem CID 3578396) has the molecular formula C30H29N3O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one
PubChem CID3578396
Molecular FormulaC30H29N3O2S
Molecular Weight495.65 g/mol
Exact Mass495.20
IUPAC Name3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one
SMILESCc1ccc(Cn2c(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C30H29N3O2S/c1-20-13-15-21(16-14-20)18-33-28(35)23-9-5-7-11-25(23)31-29(33)36-19-22(34)17-27-30(2,3)24-10-6-8-12-26(24)32(27)4/h5-17H,18-19H2,1-4H3
InChIKeyHETAJBMRFLFUQF-UHFFFAOYSA-N
XLogP5.73
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-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
2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one
CID 5036673
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7265161
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 2609124
ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7265094
3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 3872635
N-(5-chloro-2-pyridinyl)-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16569776
4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 43023113
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 4041404
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16504045

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one (CID 3578396) is 3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one is Cc1ccc(Cn2c(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one?
The InChIKey is HETAJBMRFLFUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2S/c1-20-13-15-21(16-14-20)18-33-28(35)23-9-5-7-11-25(23)31-29(33)36-19-22(34)17-27-30(2,3)24-10-6-8-12-26(24)32(27)4/h5-17H,18-19H2,1-4H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one?
3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one has a molecular weight of 495.65 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 3578396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).