[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate

C18H19N3O6S — CID 8875399

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate
SMILESCSc1ccccc1NC(=O)COC(=O)CNC(=O)CNC(=O)c1ccco1
InChIInChI=1S/C18H19N3O6S/c1-28-14-7-3-2-5-12(14)21-16(23)11-27-17(24)10-19-15(22)9-20-18(25)13-6-4-8-26-13/h2-8H,9-11H2,1H3,(H,19,22)(H,20,25)(H,21,23)
InChIKeySABZHIIMTZTZMZ-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.03
Rot. Bonds9

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate (PubChem CID 8875399) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate
PubChem CID8875399
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate
SMILESCSc1ccccc1NC(=O)COC(=O)CNC(=O)CNC(=O)c1ccco1
InChIInChI=1S/C18H19N3O6S/c1-28-14-7-3-2-5-12(14)21-16(23)11-27-17(24)10-19-15(22)9-20-18(25)13-6-4-8-26-13/h2-8H,9-11H2,1H3,(H,19,22)(H,20,25)(H,21,23)
InChIKeySABZHIIMTZTZMZ-UHFFFAOYSA-N
XLogP1.03
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7880328
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7880201
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate
CID 8875456
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7880275
[2-(3-chloroanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate
CID 8871080
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9364103
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(furan-2-carbonylamino)acetate
CID 7880281
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 8024516
(2-benzamido-2-oxoethyl) 2-(furan-2-carbonylamino)acetate
CID 7879888
N-[2-(2-fluoroanilino)-2-oxoethyl]furan-2-carboxamide
CID 771844
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7879587
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(furan-2-carbonylamino)acetate
CID 2427987

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate (CID 8875399) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate is CSc1ccccc1NC(=O)COC(=O)CNC(=O)CNC(=O)c1ccco1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate?
The InChIKey is SABZHIIMTZTZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-28-14-7-3-2-5-12(14)21-16(23)11-27-17(24)10-19-15(22)9-20-18(25)13-6-4-8-26-13/h2-8H,9-11H2,1H3,(H,19,22)(H,20,25)(H,21,23).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate has a molecular weight of 405.43 g/mol, XLogP of 1.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate is sourced from PubChem (CID 8875399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).