3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one

C23H28N4OS — CID 71521988

IUPAC3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one
SMILESCc1ccccc1-n1c(SCCCN2CCN(C)CC2)nc2ccccc2c1=O
InChIInChI=1S/C23H28N4OS/c1-18-8-3-6-11-21(18)27-22(28)19-9-4-5-10-20(19)24-23(27)29-17-7-12-26-15-13-25(2)14-16-26/h3-6,8-11H,7,12-17H2,1-2H3
InChIKeyIUGAYJDSVLBJEY-UHFFFAOYSA-N
MW408.57 g/mol
LogP3.42
Rot. Bonds6

About 3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one

3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one (PubChem CID 71521988) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one
PubChem CID71521988
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one
SMILESCc1ccccc1-n1c(SCCCN2CCN(C)CC2)nc2ccccc2c1=O
InChIInChI=1S/C23H28N4OS/c1-18-8-3-6-11-21(18)27-22(28)19-9-4-5-10-20(19)24-23(27)29-17-7-12-26-15-13-25(2)14-16-26/h3-6,8-11H,7,12-17H2,1-2H3
InChIKeyIUGAYJDSVLBJEY-UHFFFAOYSA-N
XLogP3.42
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 8873721
3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one
CID 51142904
diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride
CID 44656000
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2588505
7-chloro-3-(2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)quinazolin-4-one
CID 29461068
3-(2-methoxyphenyl)-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
CID 1155418
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3492101
N-cyclopropyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588477
N'-acetyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetohydrazide
CID 8873626
N-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355
3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7604881
3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride
CID 52997902

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one (CID 71521988) is 3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one is Cc1ccccc1-n1c(SCCCN2CCN(C)CC2)nc2ccccc2c1=O.
What is the InChIKey of 3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one?
The InChIKey is IUGAYJDSVLBJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-18-8-3-6-11-21(18)27-22(28)19-9-4-5-10-20(19)24-23(27)29-17-7-12-26-15-13-25(2)14-16-26/h3-6,8-11H,7,12-17H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one?
3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one has a molecular weight of 408.57 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 71521988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).