6-[hydroxy-(5-methylthiophen-2-yl)methyl]-8-phenylmethoxy-3H-quinazolin-4-one

C21H18N2O3S — CID 136608275

IUPAC6-[hydroxy-(5-methylthiophen-2-yl)methyl]-8-phenylmethoxy-3H-quinazolin-4-one
SMILESCc1ccc(C(O)c2cc(OCc3ccccc3)c3nc[nH]c(=O)c3c2)s1
InChIInChI=1S/C21H18N2O3S/c1-13-7-8-18(27-13)20(24)15-9-16-19(22-12-23-21(16)25)17(10-15)26-11-14-5-3-2-4-6-14/h2-10,12,20,24H,11H2,1H3,(H,22,23,25)
InChIKeyNTWXRJINGLNOMC-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.95
Rot. Bonds5

About 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-8-phenylmethoxy-3H-quinazolin-4-one

6-[hydroxy-(5-methylthiophen-2-yl)methyl]-8-phenylmethoxy-3H-quinazolin-4-one (PubChem CID 136608275) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-8-phenylmethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[hydroxy-(5-methylthiophen-2-yl)methyl]-8-phenylmethoxy-3H-quinazolin-4-one
PubChem CID136608275
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name6-[hydroxy-(5-methylthiophen-2-yl)methyl]-8-phenylmethoxy-3H-quinazolin-4-one
SMILESCc1ccc(C(O)c2cc(OCc3ccccc3)c3nc[nH]c(=O)c3c2)s1
InChIInChI=1S/C21H18N2O3S/c1-13-7-8-18(27-13)20(24)15-9-16-19(22-12-23-21(16)25)17(10-15)26-11-14-5-3-2-4-6-14/h2-10,12,20,24H,11H2,1H3,(H,22,23,25)
InChIKeyNTWXRJINGLNOMC-UHFFFAOYSA-N
XLogP3.95
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-8-phenylmethoxy-3H-quinazolin-4-one?
The IUPAC name of 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-8-phenylmethoxy-3H-quinazolin-4-one (CID 136608275) is 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-8-phenylmethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-8-phenylmethoxy-3H-quinazolin-4-one?
The canonical SMILES for 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-8-phenylmethoxy-3H-quinazolin-4-one is Cc1ccc(C(O)c2cc(OCc3ccccc3)c3nc[nH]c(=O)c3c2)s1.
What is the InChIKey of 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-8-phenylmethoxy-3H-quinazolin-4-one?
The InChIKey is NTWXRJINGLNOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-13-7-8-18(27-13)20(24)15-9-16-19(22-12-23-21(16)25)17(10-15)26-11-14-5-3-2-4-6-14/h2-10,12,20,24H,11H2,1H3,(H,22,23,25).
What are the key properties of 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-8-phenylmethoxy-3H-quinazolin-4-one?
6-[hydroxy-(5-methylthiophen-2-yl)methyl]-8-phenylmethoxy-3H-quinazolin-4-one has a molecular weight of 378.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-(5-methylthiophen-2-yl)methyl]-8-phenylmethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 136608275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).