methyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate

C20H16N4O4S — CID 7647415

IUPACmethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc2c1=O
InChIInChI=1S/C20H16N4O4S/c1-28-18(26)11-24-19(27)15-7-2-3-8-16(15)23-20(24)29-12-17(25)22-14-6-4-5-13(9-14)10-21/h2-9H,11-12H2,1H3,(H,22,25)
InChIKeyHACYOFCUATXCDW-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.17
Rot. Bonds6

About methyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate

methyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate (PubChem CID 7647415) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is methyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
PubChem CID7647415
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Namemethyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc2c1=O
InChIInChI=1S/C20H16N4O4S/c1-28-18(26)11-24-19(27)15-7-2-3-8-16(15)23-20(24)29-12-17(25)22-14-6-4-5-13(9-14)10-21/h2-9H,11-12H2,1H3,(H,22,25)
InChIKeyHACYOFCUATXCDW-UHFFFAOYSA-N
XLogP2.17
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate with MolForge

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Related Compounds

N-(3-cyanophenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7991526
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 112780292
N-(3-cyanophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2339916
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 46925274
2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 46925198
N-(3-cyanophenyl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4782641
N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531997
methyl 2-[2-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 16602112
2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 14721779
N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7803428
2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 6489117
methyl 2-[2-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647593

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate (CID 7647415) is methyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate is COC(=O)Cn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The InChIKey is HACYOFCUATXCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-28-18(26)11-24-19(27)15-7-2-3-8-16(15)23-20(24)29-12-17(25)22-14-6-4-5-13(9-14)10-21/h2-9H,11-12H2,1H3,(H,22,25).
What are the key properties of methyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
methyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate has a molecular weight of 408.44 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 7647415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).