(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one

C22H18N2O3S — CID 9007675

IUPAC(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCSc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H18N2O3S/c1-28-16-9-6-14(7-10-16)21-23-18-5-3-2-4-17(18)22(25)24(21)15-8-11-19-20(12-15)27-13-26-19/h2-12,21,23H,13H2,1H3/t21-/m0/s1
InChIKeyHDORNYVQWOGIAP-NRFANRHFSA-N
MW390.46 g/mol
LogP4.91
Rot. Bonds3

About (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one

(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9007675) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9007675
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCSc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H18N2O3S/c1-28-16-9-6-14(7-10-16)21-23-18-5-3-2-4-17(18)22(25)24(21)15-8-11-19-20(12-15)27-13-26-19/h2-12,21,23H,13H2,1H3/t21-/m0/s1
InChIKeyHDORNYVQWOGIAP-NRFANRHFSA-N
XLogP4.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9007630
(2R)-2,3-bis(1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 26435725
(2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one
CID 9007625
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007617
2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 3115659
(2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007679
(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007805
(2R)-2-(4-methylsulfanylphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 804192
(2R)-3-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 40671038
(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one
CID 987243
(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 1043350
(2S)-2-(4-methylsulfanylphenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 126010350

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one (CID 9007675) is (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one is CSc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is HDORNYVQWOGIAP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-28-16-9-6-14(7-10-16)21-23-18-5-3-2-4-17(18)22(25)24(21)15-8-11-19-20(12-15)27-13-26-19/h2-12,21,23H,13H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one?
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 390.46 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9007675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).