4-[4-(3-fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine

C46H27F2N5S — CID 142336216

IUPAC4-[4-(3-fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine
SMILESCc1cc(-c2nc(-c3cccc(F)c3)c3ccccc3n2)cc(-c2nc(-c3cccc(F)c3)c3ccc(-c4ccnc5c4sc4ccccc45)cc3n2)c1
InChIInChI=1S/C46H27F2N5S/c1-26-20-30(45-50-38-14-4-2-12-35(38)41(52-45)28-8-6-10-32(47)23-28)22-31(21-26)46-51-39-25-27(16-17-36(39)42(53-46)29-9-7-11-33(48)24-29)34-18-19-49-43-37-13-3-5-15-40(37)54-44(34)43/h2-25H,1H3
InChIKeyYZZPQGYMEBFRAD-UHFFFAOYSA-N
MW719.82 g/mol
LogP12.26
Rot. Bonds5

About 4-[4-(3-fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine

4-[4-(3-fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine (PubChem CID 142336216) has the molecular formula C46H27F2N5S and a molecular weight of 719.82 g/mol. Its IUPAC name is 4-[4-(3-fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name4-[4-(3-fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine
PubChem CID142336216
Molecular FormulaC46H27F2N5S
Molecular Weight719.82 g/mol
Exact Mass719.20
IUPAC Name4-[4-(3-fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine
SMILESCc1cc(-c2nc(-c3cccc(F)c3)c3ccccc3n2)cc(-c2nc(-c3cccc(F)c3)c3ccc(-c4ccnc5c4sc4ccccc45)cc3n2)c1
InChIInChI=1S/C46H27F2N5S/c1-26-20-30(45-50-38-14-4-2-12-35(38)41(52-45)28-8-6-10-32(47)23-28)22-31(21-26)46-51-39-25-27(16-17-36(39)42(53-46)29-9-7-11-33(48)24-29)34-18-19-49-43-37-13-3-5-15-40(37)54-44(34)43/h2-25H,1H3
InChIKeyYZZPQGYMEBFRAD-UHFFFAOYSA-N
XLogP12.26
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.82
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 4-[4-(3-fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine (CID 142336216) is 4-[4-(3-fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 4-[4-(3-fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 4-[4-(3-fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine is Cc1cc(-c2nc(-c3cccc(F)c3)c3ccccc3n2)cc(-c2nc(-c3cccc(F)c3)c3ccc(-c4ccnc5c4sc4ccccc45)cc3n2)c1.
What is the InChIKey of 4-[4-(3-fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is YZZPQGYMEBFRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27F2N5S/c1-26-20-30(45-50-38-14-4-2-12-35(38)41(52-45)28-8-6-10-32(47)23-28)22-31(21-26)46-51-39-25-27(16-17-36(39)42(53-46)29-9-7-11-33(48)24-29)34-18-19-49-43-37-13-3-5-15-40(37)54-44(34)43/h2-25H,1H3.
What are the key properties of 4-[4-(3-fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine?
4-[4-(3-fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 719.82 g/mol, XLogP of 12.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 142336216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).