(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one

C23H20N2O3S — CID 9007805

IUPAC(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCSc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H20N2O3S/c1-29-17-9-7-16(8-10-17)22-24-19-5-3-2-4-18(19)23(26)25(22)13-15-6-11-20-21(12-15)28-14-27-20/h2-12,22,24H,13-14H2,1H3/t22-/m1/s1
InChIKeyNIWAMPUOSUFZJZ-JOCHJYFZSA-N
MW404.49 g/mol
LogP4.90
Rot. Bonds4

About (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one

(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9007805) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9007805
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCSc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H20N2O3S/c1-29-17-9-7-16(8-10-17)22-24-19-5-3-2-4-18(19)23(26)25(22)13-15-6-11-20-21(12-15)28-14-27-20/h2-12,22,24H,13-14H2,1H3/t22-/m1/s1
InChIKeyNIWAMPUOSUFZJZ-JOCHJYFZSA-N
XLogP4.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 55355501
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007675
2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 40972413
3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one
CID 60525788
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one
CID 39997338
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007818
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007821
(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one
CID 41218868
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2960551
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9007630
(2S)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41064218
(2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 9011817

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one (CID 9007805) is (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one is CSc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is NIWAMPUOSUFZJZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-29-17-9-7-16(8-10-17)22-24-19-5-3-2-4-18(19)23(26)25(22)13-15-6-11-20-21(12-15)28-14-27-20/h2-12,22,24H,13-14H2,1H3/t22-/m1/s1.
What are the key properties of (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one?
(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 404.49 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9007805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).