methyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate

C26H24N2O2S — CID 71584351

IUPACmethyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CSc2nc(C(C)C)nc3ccccc23)cc1
InChIInChI=1S/C26H24N2O2S/c1-17(2)24-27-23-11-7-6-10-22(23)25(28-24)31-16-18-12-14-19(15-13-18)20-8-4-5-9-21(20)26(29)30-3/h4-15,17H,16H2,1-3H3
InChIKeyLLGWUTZREQDEOO-UHFFFAOYSA-N
MW428.56 g/mol
LogP6.50
Rot. Bonds6

About methyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate

methyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate (PubChem CID 71584351) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is methyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate
PubChem CID71584351
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Namemethyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CSc2nc(C(C)C)nc3ccccc23)cc1
InChIInChI=1S/C26H24N2O2S/c1-17(2)24-27-23-11-7-6-10-22(23)25(28-24)31-16-18-12-14-19(15-13-18)20-8-4-5-9-21(20)26(29)30-3/h4-15,17H,16H2,1-3H3
InChIKeyLLGWUTZREQDEOO-UHFFFAOYSA-N
XLogP6.50
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate (CID 71584351) is methyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CSc2nc(C(C)C)nc3ccccc23)cc1.
What is the InChIKey of methyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate?
The InChIKey is LLGWUTZREQDEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-17(2)24-27-23-11-7-6-10-22(23)25(28-24)31-16-18-12-14-19(15-13-18)20-8-4-5-9-21(20)26(29)30-3/h4-15,17H,16H2,1-3H3.
What are the key properties of methyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate?
methyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate has a molecular weight of 428.56 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate is sourced from PubChem (CID 71584351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).