(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one

C20H17N3O3S — CID 25359214

IUPAC(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one
SMILESCc1nc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C20H17N3O3S/c1-12-21-16(11-27-12)19-22-15-5-3-2-4-14(15)20(24)23(19)13-6-7-17-18(10-13)26-9-8-25-17/h2-7,10-11,19,22H,8-9H2,1H3/t19-/m0/s1
InChIKeyQENGFSXYINLSJG-IBGZPJMESA-N
MW379.44 g/mol
LogP3.99
Rot. Bonds2

About (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one

(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one (PubChem CID 25359214) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one
PubChem CID25359214
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one
SMILESCc1nc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C20H17N3O3S/c1-12-21-16(11-27-12)19-22-15-5-3-2-4-14(15)20(24)23(19)13-6-7-17-18(10-13)26-9-8-25-17/h2-7,10-11,19,22H,8-9H2,1H3/t19-/m0/s1
InChIKeyQENGFSXYINLSJG-IBGZPJMESA-N
XLogP3.99
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-pyrrol-2-yl)-1,2-dihydroquinazolin-4-one
CID 40790640
2-(1-tert-butylpyrazol-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one
CID 60525647
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 17421173
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]-1,2-dihydroquinazolin-4-one
CID 24615215
(2R)-2,3-bis(1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 26435725
(2R)-2-(5-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one
CID 25408125
(2R)-3-(2-methylpropyl)-2-(2-methyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one
CID 35233666
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9007630
(2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one
CID 9007625
2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 3115659
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007617
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007675

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one (CID 25359214) is (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one is Cc1nc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one?
The InChIKey is QENGFSXYINLSJG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-12-21-16(11-27-12)19-22-15-5-3-2-4-14(15)20(24)23(19)13-6-7-17-18(10-13)26-9-8-25-17/h2-7,10-11,19,22H,8-9H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one?
(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one has a molecular weight of 379.44 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 25359214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).