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

C20H16N4O4S — CID 7995294

IUPAC[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESCc1cc(SC#N)ccc1NC(=O)COC(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C20H16N4O4S/c1-13-8-14(29-11-21)6-7-16(13)23-18(25)10-28-19(26)9-24-12-22-17-5-3-2-4-15(17)20(24)27/h2-8,12H,9-10H2,1H3,(H,23,25)
InChIKeyGTOQYUYIWGIGQJ-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.46
Rot. Bonds6

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

[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate (PubChem CID 7995294) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
PubChem CID7995294
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESCc1cc(SC#N)ccc1NC(=O)COC(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C20H16N4O4S/c1-13-8-14(29-11-21)6-7-16(13)23-18(25)10-28-19(26)9-24-12-22-17-5-3-2-4-15(17)20(24)27/h2-8,12H,9-10H2,1H3,(H,23,25)
InChIKeyGTOQYUYIWGIGQJ-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995489
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555372
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995448
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 18279717
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 46792839
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 25437008
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 2482812
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 25437012
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995599
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995429
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 4785568
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590404

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate (CID 7995294) is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate is Cc1cc(SC#N)ccc1NC(=O)COC(=O)Cn1cnc2ccccc2c1=O.
What is the InChIKey of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The InChIKey is GTOQYUYIWGIGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-13-8-14(29-11-21)6-7-16(13)23-18(25)10-28-19(26)9-24-12-22-17-5-3-2-4-15(17)20(24)27/h2-8,12H,9-10H2,1H3,(H,23,25).
What are the key properties of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate?
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate has a molecular weight of 408.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 7995294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).