2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid

C23H23N3O5S — CID 18925075

IUPAC2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCSCC(=O)O)cc23)c1
InChIInChI=1S/C23H23N3O5S/c1-3-16-5-4-6-17(11-16)26-23-18-12-20(31-9-10-32-14-22(27)28)21(30-8-7-29-2)13-19(18)24-15-25-23/h1,4-6,11-13,15H,7-10,14H2,2H3,(H,27,28)(H,24,25,26)
InChIKeySFWHHCANOAGOCF-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.58
Rot. Bonds12

About 2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid

2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid (PubChem CID 18925075) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid
PubChem CID18925075
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCSCC(=O)O)cc23)c1
InChIInChI=1S/C23H23N3O5S/c1-3-16-5-4-6-17(11-16)26-23-18-12-20(31-9-10-32-14-22(27)28)21(30-8-7-29-2)13-19(18)24-15-25-23/h1,4-6,11-13,15H,7-10,14H2,2H3,(H,27,28)(H,24,25,26)
InChIKeySFWHHCANOAGOCF-UHFFFAOYSA-N
XLogP3.58
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 157286240
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
O-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]hydroxylamine
CID 155055619
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate
CID 175022699
4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol
CID 159447068
ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine
CID 154677880
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]quinazolin-4-amine
CID 25235723
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid
CID 71584984
N-(3-ethynylphenyl)-7-(2-imidazol-1-ylethoxy)-6-(2-methoxyethoxy)quinazolin-4-amine
CID 18925101

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid (CID 18925075) is 2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCSCC(=O)O)cc23)c1.
What is the InChIKey of 2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid?
The InChIKey is SFWHHCANOAGOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-3-16-5-4-6-17(11-16)26-23-18-12-20(31-9-10-32-14-22(27)28)21(30-8-7-29-2)13-19(18)24-15-25-23/h1,4-6,11-13,15H,7-10,14H2,2H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid?
2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid has a molecular weight of 453.52 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid is sourced from PubChem (CID 18925075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).