2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide

C19H26BrN3O2S — CID 2499094

IUPAC2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide
SMILESCCCCCn1c(SCC(=O)NC(C)(C)C)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H26BrN3O2S/c1-5-6-7-10-23-17(25)14-11-13(20)8-9-15(14)21-18(23)26-12-16(24)22-19(2,3)4/h8-9,11H,5-7,10,12H2,1-4H3,(H,22,24)
InChIKeyIHHWELOPJWYXFD-UHFFFAOYSA-N
MW440.41 g/mol
LogP4.36
Rot. Bonds7

About 2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide

2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide (PubChem CID 2499094) has the molecular formula C19H26BrN3O2S and a molecular weight of 440.41 g/mol. Its IUPAC name is 2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide.

Molecular Properties

Compound Name2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide
PubChem CID2499094
Molecular FormulaC19H26BrN3O2S
Molecular Weight440.41 g/mol
Exact Mass439.09
IUPAC Name2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide
SMILESCCCCCn1c(SCC(=O)NC(C)(C)C)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H26BrN3O2S/c1-5-6-7-10-23-17(25)14-11-13(20)8-9-15(14)21-18(23)26-12-16(24)22-19(2,3)4/h8-9,11H,5-7,10,12H2,1-4H3,(H,22,24)
InChIKeyIHHWELOPJWYXFD-UHFFFAOYSA-N
XLogP4.36
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-propylacetamide
CID 2499104
N-tert-butyl-2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylacetamide
CID 7797003
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42984932
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-butylacetamide
CID 18078900
3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide
CID 56521716
N-tert-butyl-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46922510
N-tert-butyl-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9375437
N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3494579
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-butan-2-ylacetamide
CID 18078897
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 18078904
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 31845799
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 55468566

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide?
The IUPAC name of 2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide (CID 2499094) is 2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide.
What is the SMILES notation for 2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide?
The canonical SMILES for 2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide is CCCCCn1c(SCC(=O)NC(C)(C)C)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide?
The InChIKey is IHHWELOPJWYXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O2S/c1-5-6-7-10-23-17(25)14-11-13(20)8-9-15(14)21-18(23)26-12-16(24)22-19(2,3)4/h8-9,11H,5-7,10,12H2,1-4H3,(H,22,24).
What are the key properties of 2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide?
2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide has a molecular weight of 440.41 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide is sourced from PubChem (CID 2499094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).