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

C16H13FN2O3S — CID 8552867

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C16H13FN2O3S/c17-13-4-1-11(2-5-13)3-6-15(21)22-10-14(20)19-16-12(9-18)7-8-23-16/h1-2,4-5,7-8H,3,6,10H2,(H,19,20)
InChIKeyUZUHMYHLNVABHC-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.87
Rot. Bonds6

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

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate (PubChem CID 8552867) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate
PubChem CID8552867
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C16H13FN2O3S/c17-13-4-1-11(2-5-13)3-6-15(21)22-10-14(20)19-16-12(9-18)7-8-23-16/h1-2,4-5,7-8H,3,6,10H2,(H,19,20)
InChIKeyUZUHMYHLNVABHC-UHFFFAOYSA-N
XLogP2.87
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanothiophen-2-yl)-2-(4-fluorophenoxy)acetamide
CID 9415681
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 4298194
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552471
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 3912539
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate
CID 40764807
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968819
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855148
methyl 4-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]benzoate
CID 8551955
[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
N-(3-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605028
N-(3-cyanothiophen-2-yl)-3-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 18088734

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate (CID 8552867) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate is N#Cc1ccsc1NC(=O)COC(=O)CCc1ccc(F)cc1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate?
The InChIKey is UZUHMYHLNVABHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c17-13-4-1-11(2-5-13)3-6-15(21)22-10-14(20)19-16-12(9-18)7-8-23-16/h1-2,4-5,7-8H,3,6,10H2,(H,19,20).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate has a molecular weight of 332.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 8552867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).