2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one

C22H26N2O2S — CID 51365568

IUPAC2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
SMILESCc1ccccc1CSc1nc2ccccc2c(=O)n1CCCOC(C)C
InChIInChI=1S/C22H26N2O2S/c1-16(2)26-14-8-13-24-21(25)19-11-6-7-12-20(19)23-22(24)27-15-18-10-5-4-9-17(18)3/h4-7,9-12,16H,8,13-15H2,1-3H3
InChIKeyUVRCWPONPNUUMV-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.81
Rot. Bonds8

About 2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one

2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one (PubChem CID 51365568) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
PubChem CID51365568
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
SMILESCc1ccccc1CSc1nc2ccccc2c(=O)n1CCCOC(C)C
InChIInChI=1S/C22H26N2O2S/c1-16(2)26-14-8-13-24-21(25)19-11-6-7-12-20(19)23-22(24)27-15-18-10-5-4-9-17(18)3/h4-7,9-12,16H,8,13-15H2,1-3H3
InChIKeyUVRCWPONPNUUMV-UHFFFAOYSA-N
XLogP4.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365582
3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 55458941
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 16510488
3-[2-(dimethylamino)ethyl]-2-[(2-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365347
N-(2-ethylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 42156570
3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 42157039
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 7738228
N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide
CID 56529141
2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 16510530
N-cyclopropyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 24686290
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 30110365
(2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 2488502

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one (CID 51365568) is 2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one is Cc1ccccc1CSc1nc2ccccc2c(=O)n1CCCOC(C)C.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The InChIKey is UVRCWPONPNUUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-16(2)26-14-8-13-24-21(25)19-11-6-7-12-20(19)23-22(24)27-15-18-10-5-4-9-17(18)3/h4-7,9-12,16H,8,13-15H2,1-3H3.
What are the key properties of 2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one has a molecular weight of 382.53 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one is sourced from PubChem (CID 51365568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).