methyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate

C21H17N3O4S — CID 8540090

IUPACmethyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCc2cc(-c3ccccc3)on2)nc2ccccc2c1=O
InChIInChI=1S/C21H17N3O4S/c1-27-19(25)12-24-20(26)16-9-5-6-10-17(16)22-21(24)29-13-15-11-18(28-23-15)14-7-3-2-4-8-14/h2-11H,12-13H2,1H3
InChIKeyQXTSDNQDFRTVTD-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.52
Rot. Bonds6

About methyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate

methyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate (PubChem CID 8540090) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate
PubChem CID8540090
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Namemethyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCc2cc(-c3ccccc3)on2)nc2ccccc2c1=O
InChIInChI=1S/C21H17N3O4S/c1-27-19(25)12-24-20(26)16-9-5-6-10-17(16)22-21(24)29-13-15-11-18(28-23-15)14-7-3-2-4-8-14/h2-11H,12-13H2,1H3
InChIKeyQXTSDNQDFRTVTD-UHFFFAOYSA-N
XLogP3.52
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 9380462
methyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 7647465
2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 14721779
methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 24680740
methyl 2-[2-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 16602112
methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8869061
methyl 2-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647566
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868916
methyl 2-[2-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647593
methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868469
methyl 2-[2-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8540149
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 2339607

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate (CID 8540090) is methyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate is COC(=O)Cn1c(SCc2cc(-c3ccccc3)on2)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate?
The InChIKey is QXTSDNQDFRTVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-27-19(25)12-24-20(26)16-9-5-6-10-17(16)22-21(24)29-13-15-11-18(28-23-15)14-7-3-2-4-8-14/h2-11H,12-13H2,1H3.
What are the key properties of methyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate?
methyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate has a molecular weight of 407.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate is sourced from PubChem (CID 8540090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).