2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one

C22H26N2OS — CID 51365508

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one
SMILESCCCCCn1c(SCc2cc(C)ccc2C)nc2ccccc2c1=O
InChIInChI=1S/C22H26N2OS/c1-4-5-8-13-24-21(25)19-9-6-7-10-20(19)23-22(24)26-15-18-14-16(2)11-12-17(18)3/h6-7,9-12,14H,4-5,8,13,15H2,1-3H3
InChIKeyLTGYGPKTTYKOAI-UHFFFAOYSA-N
MW366.53 g/mol
LogP5.50
Rot. Bonds7

About 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one

2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one (PubChem CID 51365508) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one
PubChem CID51365508
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one
SMILESCCCCCn1c(SCc2cc(C)ccc2C)nc2ccccc2c1=O
InChIInChI=1S/C22H26N2OS/c1-4-5-8-13-24-21(25)19-9-6-7-10-20(19)23-22(24)26-15-18-14-16(2)11-12-17(18)3/h6-7,9-12,14H,4-5,8,13,15H2,1-3H3
InChIKeyLTGYGPKTTYKOAI-UHFFFAOYSA-N
XLogP5.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 16535474
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7855403
4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351110
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365568
3-[2-(dimethylamino)ethyl]-2-[(2-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365347
2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-hexylquinazolin-4-one
CID 60516958
2-[(2,4-difluorophenyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 51365343
2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
CID 91811154
3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid
CID 45459424

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one (CID 51365508) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one is CCCCCn1c(SCc2cc(C)ccc2C)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one?
The InChIKey is LTGYGPKTTYKOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-4-5-8-13-24-21(25)19-9-6-7-10-20(19)23-22(24)26-15-18-14-16(2)11-12-17(18)3/h6-7,9-12,14H,4-5,8,13,15H2,1-3H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one?
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one has a molecular weight of 366.53 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one is sourced from PubChem (CID 51365508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).