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

C26H24N2O2S — CID 71584353

IUPACmethyl 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CSc3nc(C(C)C)nc4ccccc34)cc2)cc1
InChIInChI=1S/C26H24N2O2S/c1-17(2)24-27-23-7-5-4-6-22(23)25(28-24)31-16-18-8-10-19(11-9-18)20-12-14-21(15-13-20)26(29)30-3/h4-15,17H,16H2,1-3H3
InChIKeyYZFOAESJNOCSMN-UHFFFAOYSA-N
MW428.56 g/mol
LogP6.50
Rot. Bonds6

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

methyl 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate (PubChem CID 71584353) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is methyl 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate
PubChem CID71584353
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Namemethyl 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CSc3nc(C(C)C)nc4ccccc34)cc2)cc1
InChIInChI=1S/C26H24N2O2S/c1-17(2)24-27-23-7-5-4-6-22(23)25(28-24)31-16-18-8-10-19(11-9-18)20-12-14-21(15-13-20)26(29)30-3/h4-15,17H,16H2,1-3H3
InChIKeyYZFOAESJNOCSMN-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 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate (CID 71584353) is methyl 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(CSc3nc(C(C)C)nc4ccccc34)cc2)cc1.
What is the InChIKey of methyl 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate?
The InChIKey is YZFOAESJNOCSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-17(2)24-27-23-7-5-4-6-22(23)25(28-24)31-16-18-8-10-19(11-9-18)20-12-14-21(15-13-20)26(29)30-3/h4-15,17H,16H2,1-3H3.
What are the key properties of methyl 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate?
methyl 4-[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 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate is sourced from PubChem (CID 71584353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).