[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate

C23H18ClFN4O3S — CID 155542371

IUPAC[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1ccccn1
InChIInChI=1S/C23H18ClFN4O3S/c1-2-31-19-11-18-15(10-20(19)32-22(30)12-33-21-5-3-4-8-26-21)23(28-13-27-18)29-14-6-7-17(25)16(24)9-14/h3-11,13H,2,12H2,1H3,(H,27,28,29)
InChIKeyZMQPQWKIGYUXJH-UHFFFAOYSA-N
MW484.94 g/mol
LogP5.66
Rot. Bonds8

About [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate

[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate (PubChem CID 155542371) has the molecular formula C23H18ClFN4O3S and a molecular weight of 484.94 g/mol. Its IUPAC name is [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate.

Molecular Properties

Compound Name[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate
PubChem CID155542371
Molecular FormulaC23H18ClFN4O3S
Molecular Weight484.94 g/mol
Exact Mass484.08
IUPAC Name[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1ccccn1
InChIInChI=1S/C23H18ClFN4O3S/c1-2-31-19-11-18-15(10-20(19)32-22(30)12-33-21-5-3-4-8-26-21)23(28-13-27-18)29-14-6-7-17(25)16(24)9-14/h3-11,13H,2,12H2,1H3,(H,27,28,29)
InChIKeyZMQPQWKIGYUXJH-UHFFFAOYSA-N
XLogP5.66
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.94
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate with MolForge

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Related Compounds

1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
CID 159362199
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
N-(3-chloro-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813
4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine
CID 159034317
2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 158458918
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid
CID 159257725
2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid
CID 25224747
1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
CID 159161370
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate?
The IUPAC name of [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate (CID 155542371) is [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate.
What is the SMILES notation for [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate?
The canonical SMILES for [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1ccccn1.
What is the InChIKey of [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate?
The InChIKey is ZMQPQWKIGYUXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O3S/c1-2-31-19-11-18-15(10-20(19)32-22(30)12-33-21-5-3-4-8-26-21)23(28-13-27-18)29-14-6-7-17(25)16(24)9-14/h3-11,13H,2,12H2,1H3,(H,27,28,29).
What are the key properties of [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate?
[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate has a molecular weight of 484.94 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate is sourced from PubChem (CID 155542371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).