2-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one

C27H30N2O4S — CID 24593539

IUPAC2-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
SMILESCC(C)OCCCn1c(SCC(O)COc2ccc3ccccc3c2)nc2ccccc2c1=O
InChIInChI=1S/C27H30N2O4S/c1-19(2)32-15-7-14-29-26(31)24-10-5-6-11-25(24)28-27(29)34-18-22(30)17-33-23-13-12-20-8-3-4-9-21(20)16-23/h3-6,8-13,16,19,22,30H,7,14-15,17-18H2,1-2H3
InChIKeyHTNUZPRATFGWKP-UHFFFAOYSA-N
MW478.61 g/mol
LogP4.90
Rot. Bonds11

About 2-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one

2-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one (PubChem CID 24593539) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is 2-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
PubChem CID24593539
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name2-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
SMILESCC(C)OCCCn1c(SCC(O)COc2ccc3ccccc3c2)nc2ccccc2c1=O
InChIInChI=1S/C27H30N2O4S/c1-19(2)32-15-7-14-29-26(31)24-10-5-6-11-25(24)28-27(29)34-18-22(30)17-33-23-13-12-20-8-3-4-9-21(20)16-23/h3-6,8-13,16,19,22,30H,7,14-15,17-18H2,1-2H3
InChIKeyHTNUZPRATFGWKP-UHFFFAOYSA-N
XLogP4.90
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 55458941
2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365568
N-(2-ethylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 42156570
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365582
2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 16510530
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 7738228
N-[(3-methoxyphenyl)methyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16510470
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 46667718
N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide
CID 56529141
3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 42157039
N-(3-acetylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16510533
N-[(1R,2R)-2-methylcyclohexyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 7738221

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The IUPAC name of 2-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one (CID 24593539) is 2-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The canonical SMILES for 2-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one is CC(C)OCCCn1c(SCC(O)COc2ccc3ccccc3c2)nc2ccccc2c1=O.
What is the InChIKey of 2-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The InChIKey is HTNUZPRATFGWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-19(2)32-15-7-14-29-26(31)24-10-5-6-11-25(24)28-27(29)34-18-22(30)17-33-23-13-12-20-8-3-4-9-21(20)16-23/h3-6,8-13,16,19,22,30H,7,14-15,17-18H2,1-2H3.
What are the key properties of 2-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
2-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one has a molecular weight of 478.61 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one is sourced from PubChem (CID 24593539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).