6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine

C25H20ClFN4O2S2 — CID 42644683

IUPAC6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCSc1nc2ccccc2s1
InChIInChI=1S/C25H20ClFN4O2S2/c1-32-21-13-20-16(24(29-14-28-20)30-15-7-8-18(27)17(26)11-15)12-22(21)33-9-4-10-34-25-31-19-5-2-3-6-23(19)35-25/h2-3,5-8,11-14H,4,9-10H2,1H3,(H,28,29,30)
InChIKeyAQFJGUYVCSHQAA-UHFFFAOYSA-N
MW527.05 g/mol
LogP7.35
Rot. Bonds9

About 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine

6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine (PubChem CID 42644683) has the molecular formula C25H20ClFN4O2S2 and a molecular weight of 527.05 g/mol. Its IUPAC name is 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine
PubChem CID42644683
Molecular FormulaC25H20ClFN4O2S2
Molecular Weight527.05 g/mol
Exact Mass526.07
IUPAC Name6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCSc1nc2ccccc2s1
InChIInChI=1S/C25H20ClFN4O2S2/c1-32-21-13-20-16(24(29-14-28-20)30-15-7-8-18(27)17(26)11-15)12-22(21)33-9-4-10-34-25-31-19-5-2-3-6-23(19)35-25/h2-3,5-8,11-14H,4,9-10H2,1H3,(H,28,29,30)
InChIKeyAQFJGUYVCSHQAA-UHFFFAOYSA-N
XLogP7.35
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.05
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
N-(3-chloro-4-fluorophenyl)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinazolin-4-amine
CID 129239945
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
N-(3-chloro-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813
CID 72715104
CID 72715104
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225610
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;quinazoline
CID 159535802
N-(3-chloro-4-fluorophenyl)-6-[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 121362271

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine?
The IUPAC name of 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine (CID 42644683) is 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine?
The canonical SMILES for 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCSc1nc2ccccc2s1.
What is the InChIKey of 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine?
The InChIKey is AQFJGUYVCSHQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O2S2/c1-32-21-13-20-16(24(29-14-28-20)30-15-7-8-18(27)17(26)11-15)12-22(21)33-9-4-10-34-25-31-19-5-2-3-6-23(19)35-25/h2-3,5-8,11-14H,4,9-10H2,1H3,(H,28,29,30).
What are the key properties of 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine?
6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine has a molecular weight of 527.05 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 42644683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).