methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate

C20H20N2O4S — CID 9066377

IUPACmethyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(SCc2ccccc2OC)nc2ccccc2c1=O
InChIInChI=1S/C20H20N2O4S/c1-25-17-10-6-3-7-14(17)13-27-20-21-16-9-5-4-8-15(16)19(24)22(20)12-11-18(23)26-2/h3-10H,11-13H2,1-2H3
InChIKeyPXGCRHDYWLUCOW-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.26
Rot. Bonds7

About methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate

methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate (PubChem CID 9066377) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
PubChem CID9066377
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(SCc2ccccc2OC)nc2ccccc2c1=O
InChIInChI=1S/C20H20N2O4S/c1-25-17-10-6-3-7-14(17)13-27-20-21-16-9-5-4-8-15(16)19(24)22(20)12-11-18(23)26-2/h3-10H,11-13H2,1-2H3
InChIKeyPXGCRHDYWLUCOW-UHFFFAOYSA-N
XLogP3.26
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
CID 9066302
methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate
CID 7644803
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-[(2-methoxyphenyl)methyl]quinazolin-4-one
CID 4200726
methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 9066337
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 35056184
methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644775
N-benzyl-2-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4200728
ethyl 4-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate
CID 4114838
methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 8677249
methyl 3-[4-oxo-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylquinazolin-3-yl]propanoate
CID 9066349
methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 18776453

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate?
The IUPAC name of methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate (CID 9066377) is methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate is COC(=O)CCn1c(SCc2ccccc2OC)nc2ccccc2c1=O.
What is the InChIKey of methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate?
The InChIKey is PXGCRHDYWLUCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-25-17-10-6-3-7-14(17)13-27-20-21-16-9-5-4-8-15(16)19(24)22(20)12-11-18(23)26-2/h3-10H,11-13H2,1-2H3.
What are the key properties of methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate?
methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate has a molecular weight of 384.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate is sourced from PubChem (CID 9066377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).