2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide

C20H20BrN3O2S — CID 41193420

IUPAC2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C20H20BrN3O2S/c1-26-12-4-11-22-18(25)13-27-20-16-5-2-3-6-17(16)23-19(24-20)14-7-9-15(21)10-8-14/h2-3,5-10H,4,11-13H2,1H3,(H,22,25)
InChIKeyQTYXAKUYGXOCQN-UHFFFAOYSA-N
MW446.37 g/mol
LogP4.30
Rot. Bonds8

About 2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide

2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide (PubChem CID 41193420) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide
PubChem CID41193420
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC Name2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C20H20BrN3O2S/c1-26-12-4-11-22-18(25)13-27-20-16-5-2-3-6-17(16)23-19(24-20)14-7-9-15(21)10-8-14/h2-3,5-10H,4,11-13H2,1H3,(H,22,25)
InChIKeyQTYXAKUYGXOCQN-UHFFFAOYSA-N
XLogP4.30
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 54.30
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

N-(2-methoxyethyl)-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7133990
N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetamide
CID 43816558
2-[2-(4-bromophenyl)-6-fluoroquinazolin-4-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 3137509
N-(3-ethoxypropyl)-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide
CID 43816561
N-[3-(3-methylphenoxy)propyl]-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 112842061
N-(3-methoxypropyl)-2-[4-(2-phenylethylamino)quinazolin-2-yl]sulfanylacetamide
CID 3630954
2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 20852085
2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5142318
2-[[2-(4-ethylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 20852069
N-(3-methoxypropyl)-2-(3-phenoxypyrazin-2-yl)sulfanylacetamide
CID 53130117
N-(2,3-dimethylphenyl)-2-[2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetamide
CID 3166991
N-butyl-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide
CID 3226763

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide (CID 41193420) is 2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nc(-c2ccc(Br)cc2)nc2ccccc12.
What is the InChIKey of 2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The InChIKey is QTYXAKUYGXOCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-26-12-4-11-22-18(25)13-27-20-16-5-2-3-6-17(16)23-19(24-20)14-7-9-15(21)10-8-14/h2-3,5-10H,4,11-13H2,1H3,(H,22,25).
What are the key properties of 2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide has a molecular weight of 446.37 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 41193420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).