2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one

C22H18N2O2S — CID 168551572

IUPAC2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one
SMILESCOc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1CSc1ccccc1
InChIInChI=1S/C22H18N2O2S/c1-26-20-13-15(11-12-16(20)14-27-17-7-3-2-4-8-17)21-23-19-10-6-5-9-18(19)22(25)24-21/h2-13H,14H2,1H3,(H,23,24,25)
InChIKeyWJBYTULTKWKQHV-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.89
Rot. Bonds5

About 2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one

2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one (PubChem CID 168551572) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one
PubChem CID168551572
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one
SMILESCOc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1CSc1ccccc1
InChIInChI=1S/C22H18N2O2S/c1-26-20-13-15(11-12-16(20)14-27-17-7-3-2-4-8-17)21-23-19-10-6-5-9-18(19)22(25)24-21/h2-13H,14H2,1H3,(H,23,24,25)
InChIKeyWJBYTULTKWKQHV-UHFFFAOYSA-N
XLogP4.89
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-3H-quinazolin-4-one
CID 168551574
2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551586
2-[3-[(2-chloro-4-fluorophenyl)methoxy]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551916
methyl 2-methoxy-5-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 168550749
2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551388
2-(3-methoxyphenyl)-3H-quinazolin-4-one
CID 135486399
2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 135472158
2-[3-(2-methylpropylsulfanyl)phenyl]-3H-quinazolin-4-one
CID 168551121
2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3H-quinazolin-4-one
CID 135452683
2-(4-ethoxy-3-iodo-5-methoxyphenyl)-3H-quinazolin-4-one
CID 168552547
2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-quinazolin-4-one
CID 168552193
2-[3-(methoxymethyl)-4-propan-2-yloxyphenyl]-3H-quinazolin-4-one
CID 168551682

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one (CID 168551572) is 2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one is COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1CSc1ccccc1.
What is the InChIKey of 2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one?
The InChIKey is WJBYTULTKWKQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-26-20-13-15(11-12-16(20)14-27-17-7-3-2-4-8-17)21-23-19-10-6-5-9-18(19)22(25)24-21/h2-13H,14H2,1H3,(H,23,24,25).
What are the key properties of 2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one?
2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one has a molecular weight of 374.47 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168551572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).