[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate

C17H16N2O4S — CID 2481586

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C17H16N2O4S/c1-22-14-5-2-12(3-6-14)4-7-16(21)23-11-15(20)19-17-13(10-18)8-9-24-17/h2-3,5-6,8-9H,4,7,11H2,1H3,(H,19,20)
InChIKeyORQXRPKQHGPVLI-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.74
Rot. Bonds7

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate (PubChem CID 2481586) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
PubChem CID2481586
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C17H16N2O4S/c1-22-14-5-2-12(3-6-14)4-7-16(21)23-11-15(20)19-17-13(10-18)8-9-24-17/h2-3,5-6,8-9H,4,7,11H2,1H3,(H,19,20)
InChIKeyORQXRPKQHGPVLI-UHFFFAOYSA-N
XLogP2.74
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate (CID 2481586) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)OCC(=O)Nc2sccc2C#N)cc1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is ORQXRPKQHGPVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-22-14-5-2-12(3-6-14)4-7-16(21)23-11-15(20)19-17-13(10-18)8-9-24-17/h2-3,5-6,8-9H,4,7,11H2,1H3,(H,19,20).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 344.39 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 2481586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).