3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one

C38H32N2O4S — CID 18918906

IUPAC3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one
SMILESCc1cccc2nc(SCc3ccc(C(=O)c4ccc(OCc5ccc(OCc6ccccc6)cc5)cc4)cc3)n(C)c(=O)c12
InChIInChI=1S/C38H32N2O4S/c1-26-7-6-10-34-35(26)37(42)40(2)38(39-34)45-25-29-11-15-30(16-12-29)36(41)31-17-21-33(22-18-31)44-24-28-13-19-32(20-14-28)43-23-27-8-4-3-5-9-27/h3-22H,23-25H2,1-2H3
InChIKeyGQARGYAELWPSTF-UHFFFAOYSA-N
MW612.75 g/mol
LogP7.92
Rot. Bonds11

About 3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one

3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one (PubChem CID 18918906) has the molecular formula C38H32N2O4S and a molecular weight of 612.75 g/mol. Its IUPAC name is 3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one
PubChem CID18918906
Molecular FormulaC38H32N2O4S
Molecular Weight612.75 g/mol
Exact Mass612.21
IUPAC Name3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one
SMILESCc1cccc2nc(SCc3ccc(C(=O)c4ccc(OCc5ccc(OCc6ccccc6)cc5)cc4)cc3)n(C)c(=O)c12
InChIInChI=1S/C38H32N2O4S/c1-26-7-6-10-34-35(26)37(42)40(2)38(39-34)45-25-29-11-15-30(16-12-29)36(41)31-17-21-33(22-18-31)44-24-28-13-19-32(20-14-28)43-23-27-8-4-3-5-9-27/h3-22H,23-25H2,1-2H3
InChIKeyGQARGYAELWPSTF-UHFFFAOYSA-N
XLogP7.92
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride
CID 18919347
tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate
CID 18919323
2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one
CID 18919276
2-[[4-(4-fluorobenzoyl)phenyl]methoxy]-3,5-dimethylquinazolin-4-one
CID 18919023
3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one
CID 18919218
3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 18919160
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
N-(4-phenylmethoxyphenyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1132350
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 40949384
3-methyl-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylquinazolin-4-one
CID 38834210
[4-(phenoxymethyl)phenyl]-phenylmethanone
CID 1262878

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one (CID 18918906) is 3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one is Cc1cccc2nc(SCc3ccc(C(=O)c4ccc(OCc5ccc(OCc6ccccc6)cc5)cc4)cc3)n(C)c(=O)c12.
What is the InChIKey of 3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one?
The InChIKey is GQARGYAELWPSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O4S/c1-26-7-6-10-34-35(26)37(42)40(2)38(39-34)45-25-29-11-15-30(16-12-29)36(41)31-17-21-33(22-18-31)44-24-28-13-19-32(20-14-28)43-23-27-8-4-3-5-9-27/h3-22H,23-25H2,1-2H3.
What are the key properties of 3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one?
3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one has a molecular weight of 612.75 g/mol, XLogP of 7.92, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 18918906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).