[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

C18H17N3O5S2 — CID 6217866

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C18H17N3O5S2/c1-13-2-4-14(5-3-13)7-9-28(24,25)20-11-17(23)26-12-16(22)21-18-15(10-19)6-8-27-18/h2-9,20H,11-12H2,1H3,(H,21,22)/b9-7+
InChIKeyQJOWMHRFRBWWOQ-VQHVLOKHSA-N
MW419.48 g/mol
LogP2.00
Rot. Bonds8

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (PubChem CID 6217866) has the molecular formula C18H17N3O5S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
PubChem CID6217866
Molecular FormulaC18H17N3O5S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C18H17N3O5S2/c1-13-2-4-14(5-3-13)7-9-28(24,25)20-11-17(23)26-12-16(22)21-18-15(10-19)6-8-27-18/h2-9,20H,11-12H2,1H3,(H,21,22)/b9-7+
InChIKeyQJOWMHRFRBWWOQ-VQHVLOKHSA-N
XLogP2.00
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate with MolForge

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Related Compounds

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 4847149
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 9292555
[2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18281560
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18276091
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954285
phenacyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954263
2-chloroprop-2-enyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 27278992
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 2545965
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855148
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954271
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8917922
[2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate
CID 9066471

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (CID 6217866) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C#N)cc1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The InChIKey is QJOWMHRFRBWWOQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H17N3O5S2/c1-13-2-4-14(5-3-13)7-9-28(24,25)20-11-17(23)26-12-16(22)21-18-15(10-19)6-8-27-18/h2-9,20H,11-12H2,1H3,(H,21,22)/b9-7+.
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate has a molecular weight of 419.48 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is sourced from PubChem (CID 6217866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).