methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate

C20H17F2N3O4S — CID 18776453

IUPACmethyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2ccccc2c1=O
InChIInChI=1S/C20H17F2N3O4S/c1-29-18(27)8-9-25-19(28)13-4-2-3-5-15(13)24-20(25)30-11-17(26)23-16-7-6-12(21)10-14(16)22/h2-7,10H,8-9,11H2,1H3,(H,23,26)
InChIKeyGBJCFZTXNQYEMU-UHFFFAOYSA-N
MW433.44 g/mol
LogP2.97
Rot. Bonds7

About methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate

methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate (PubChem CID 18776453) has the molecular formula C20H17F2N3O4S and a molecular weight of 433.44 g/mol. Its IUPAC name is methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
PubChem CID18776453
Molecular FormulaC20H17F2N3O4S
Molecular Weight433.44 g/mol
Exact Mass433.09
IUPAC Namemethyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2ccccc2c1=O
InChIInChI=1S/C20H17F2N3O4S/c1-29-18(27)8-9-25-19(28)13-4-2-3-5-15(13)24-20(25)30-11-17(26)23-16-7-6-12(21)10-14(16)22/h2-7,10H,8-9,11H2,1H3,(H,23,26)
InChIKeyGBJCFZTXNQYEMU-UHFFFAOYSA-N
XLogP2.97
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate with MolForge

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Related Compounds

N-(2,4-difluorophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329888
N-(2,4-difluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925665
N-(2,4-difluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2595690
methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 8677249
N-(2,4-difluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4673947
methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
N-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713171
2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 46370309
N-(4-fluoro-2-methylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 46925055
methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
CID 9066302
methyl 3-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644654
methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
CID 9066377

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate?
The IUPAC name of methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate (CID 18776453) is methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate is COC(=O)CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2ccccc2c1=O.
What is the InChIKey of methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate?
The InChIKey is GBJCFZTXNQYEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4S/c1-29-18(27)8-9-25-19(28)13-4-2-3-5-15(13)24-20(25)30-11-17(26)23-16-7-6-12(21)10-14(16)22/h2-7,10H,8-9,11H2,1H3,(H,23,26).
What are the key properties of methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate?
methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate has a molecular weight of 433.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate is sourced from PubChem (CID 18776453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).