methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate

C22H23BrN2O4S — CID 30215783

IUPACmethyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate
SMILESCCOCCCn1c(SCc2ccc(C(=O)OC)cc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C22H23BrN2O4S/c1-3-29-12-4-11-25-20(26)18-13-17(23)9-10-19(18)24-22(25)30-14-15-5-7-16(8-6-15)21(27)28-2/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyFISKFYLUAQXVIT-UHFFFAOYSA-N
MW491.41 g/mol
LogP4.66
Rot. Bonds9

About methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate

methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate (PubChem CID 30215783) has the molecular formula C22H23BrN2O4S and a molecular weight of 491.41 g/mol. Its IUPAC name is methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate
PubChem CID30215783
Molecular FormulaC22H23BrN2O4S
Molecular Weight491.41 g/mol
Exact Mass490.06
IUPAC Namemethyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate
SMILESCCOCCCn1c(SCc2ccc(C(=O)OC)cc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C22H23BrN2O4S/c1-3-29-12-4-11-25-20(26)18-13-17(23)9-10-19(18)24-22(25)30-14-15-5-7-16(8-6-15)21(27)28-2/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyFISKFYLUAQXVIT-UHFFFAOYSA-N
XLogP4.66
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 25337180
2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one
CID 55357472
6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 55525202
ethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101797
6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 31804431
methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
CID 7876216
6-bromo-3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 24577737
2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-propylacetamide
CID 2499104
2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide
CID 2499094
6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 38930447
3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 32864447
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42984932

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate (CID 30215783) is methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate is CCOCCCn1c(SCc2ccc(C(=O)OC)cc2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is FISKFYLUAQXVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4S/c1-3-29-12-4-11-25-20(26)18-13-17(23)9-10-19(18)24-22(25)30-14-15-5-7-16(8-6-15)21(27)28-2/h5-10,13H,3-4,11-12,14H2,1-2H3.
What are the key properties of methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 491.41 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 30215783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).