[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate

C17H16N2O5S — CID 40764807

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate
SMILESCC(=O)c1cc(CCC(=O)OCC(=O)Nc2sccc2C#N)oc1C
InChIInChI=1S/C17H16N2O5S/c1-10(20)14-7-13(24-11(14)2)3-4-16(22)23-9-15(21)19-17-12(8-18)5-6-25-17/h5-7H,3-4,9H2,1-2H3,(H,19,21)
InChIKeyBSHDRPJFPZKXEY-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.84
Rot. Bonds7

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate (PubChem CID 40764807) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate
PubChem CID40764807
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate
SMILESCC(=O)c1cc(CCC(=O)OCC(=O)Nc2sccc2C#N)oc1C
InChIInChI=1S/C17H16N2O5S/c1-10(20)14-7-13(24-11(14)2)3-4-16(22)23-9-15(21)19-17-12(8-18)5-6-25-17/h5-7H,3-4,9H2,1-2H3,(H,19,21)
InChIKeyBSHDRPJFPZKXEY-UHFFFAOYSA-N
XLogP2.84
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate with MolForge

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate
CID 8552867
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855148
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8917922
N-(3-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605028
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 4298194
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 3912539
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 3318433
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
CID 7791120
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968819
3-(4-acetyl-5-methylfuran-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 9243689
ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62011639
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788004

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate (CID 40764807) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate is CC(=O)c1cc(CCC(=O)OCC(=O)Nc2sccc2C#N)oc1C.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate?
The InChIKey is BSHDRPJFPZKXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-10(20)14-7-13(24-11(14)2)3-4-16(22)23-9-15(21)19-17-12(8-18)5-6-25-17/h5-7H,3-4,9H2,1-2H3,(H,19,21).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate has a molecular weight of 360.39 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 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] 3-(4-acetyl-5-methylfuran-2-yl)propanoate is sourced from PubChem (CID 40764807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).