2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone

C26H24FN3O3S — CID 3601382

IUPAC2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone
SMILESCOc1ccc(CCNc2nc(SCC(=O)c3ccc(F)cc3)nc3ccccc23)cc1OC
InChIInChI=1S/C26H24FN3O3S/c1-32-23-12-7-17(15-24(23)33-2)13-14-28-25-20-5-3-4-6-21(20)29-26(30-25)34-16-22(31)18-8-10-19(27)11-9-18/h3-12,15H,13-14,16H2,1-2H3,(H,28,29,30)
InChIKeyJWDIKVQOZFLARX-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.42
Rot. Bonds10

About 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone

2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone (PubChem CID 3601382) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone
PubChem CID3601382
Molecular FormulaC26H24FN3O3S
Molecular Weight477.56 g/mol
Exact Mass477.15
IUPAC Name2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone
SMILESCOc1ccc(CCNc2nc(SCC(=O)c3ccc(F)cc3)nc3ccccc23)cc1OC
InChIInChI=1S/C26H24FN3O3S/c1-32-23-12-7-17(15-24(23)33-2)13-14-28-25-20-5-3-4-6-21(20)29-26(30-25)34-16-22(31)18-8-10-19(27)11-9-18/h3-12,15H,13-14,16H2,1-2H3,(H,28,29,30)
InChIKeyJWDIKVQOZFLARX-UHFFFAOYSA-N
XLogP5.42
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
CID 3592300
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(phenylamino)quinoline-4-carboxamide
CID 4147575
1-(4-Methoxyphenyl)-2-(2-propylquinazolin-4-yl)sulfanylethanone
CID 1442664
3-{6-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-2-methylsulfanyl-pyrimidin-4-yl}-benzoic acid
CID 53325848
N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-3,4-dimethoxybenzamide
CID 141482991
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)methylamino]quinolin-4-yl]-2-methylprop-2-en-1-one
CID 155520542
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 2365279
2-[(6-Methoxy-4-methylquinazolin-2-yl)sulfanyl]-1,2-diphenylethanone
CID 2931403
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(2-ethyl-quinazolin-4-ylsulfanyl)-ethanone
CID 3192187
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-{[(3-fluorophenyl)methyl]sulfanyl}quinazolin-4-amine
CID 3592296
2-[(2-chlorophenyl)methylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-amine
CID 4288714
1-[3-[[4-[(4-Chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 4391441

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone (CID 3601382) is 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone is COc1ccc(CCNc2nc(SCC(=O)c3ccc(F)cc3)nc3ccccc23)cc1OC.
What is the InChIKey of 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone?
The InChIKey is JWDIKVQOZFLARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-32-23-12-7-17(15-24(23)33-2)13-14-28-25-20-5-3-4-6-21(20)29-26(30-25)34-16-22(31)18-8-10-19(27)11-9-18/h3-12,15H,13-14,16H2,1-2H3,(H,28,29,30).
What are the key properties of 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone?
2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone has a molecular weight of 477.56 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dimethoxyphenyl)ethylamino]quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 3601382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).