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

C21H23ClN2O2S — CID 51365582

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
SMILESCC(C)OCCCn1c(SCc2ccc(Cl)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H23ClN2O2S/c1-15(2)26-13-5-12-24-20(25)18-6-3-4-7-19(18)23-21(24)27-14-16-8-10-17(22)11-9-16/h3-4,6-11,15H,5,12-14H2,1-2H3
InChIKeyYZFLMFBDLOLYBM-UHFFFAOYSA-N
MW402.95 g/mol
LogP5.16
Rot. Bonds8

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

2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one (PubChem CID 51365582) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
PubChem CID51365582
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
SMILESCC(C)OCCCn1c(SCc2ccc(Cl)cc2)nc2ccccc2c1=O
InChIInChI=1S/C21H23ClN2O2S/c1-15(2)26-13-5-12-24-20(25)18-6-3-4-7-19(18)23-21(24)27-14-16-8-10-17(22)11-9-16/h3-4,6-11,15H,5,12-14H2,1-2H3
InChIKeyYZFLMFBDLOLYBM-UHFFFAOYSA-N
XLogP5.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.16
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-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 7738228
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 30110365
2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365568
3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 55458941
3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 42157039
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 40948197
2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one
CID 55357472
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 46370331
2-[(4-chlorophenyl)methylsulfanyl]-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2521731
2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 16510530
N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide
CID 56529141
7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one
CID 112776366

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one (CID 51365582) is 2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one is CC(C)OCCCn1c(SCc2ccc(Cl)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The InChIKey is YZFLMFBDLOLYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-15(2)26-13-5-12-24-20(25)18-6-3-4-7-19(18)23-21(24)27-14-16-8-10-17(22)11-9-16/h3-4,6-11,15H,5,12-14H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one has a molecular weight of 402.95 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one is sourced from PubChem (CID 51365582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).