[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate

C15H10F2N2O4S — CID 2512819

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C15H10F2N2O4S/c16-15(17)23-11-3-1-2-9(6-11)14(21)22-8-12(20)19-13-10(7-18)4-5-24-13/h1-6,15H,8H2,(H,19,20)
InChIKeyVLXUEAZQUXYJAI-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.02
Rot. Bonds6

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate (PubChem CID 2512819) has the molecular formula C15H10F2N2O4S and a molecular weight of 352.32 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
PubChem CID2512819
Molecular FormulaC15H10F2N2O4S
Molecular Weight352.32 g/mol
Exact Mass352.03
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C15H10F2N2O4S/c16-15(17)23-11-3-1-2-9(6-11)14(21)22-8-12(20)19-13-10(7-18)4-5-24-13/h1-6,15H,8H2,(H,19,20)
InChIKeyVLXUEAZQUXYJAI-UHFFFAOYSA-N
XLogP3.02
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.02
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-(difluoromethoxy)benzoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate (CID 2512819) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate is N#Cc1ccsc1NC(=O)COC(=O)c1cccc(OC(F)F)c1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The InChIKey is VLXUEAZQUXYJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O4S/c16-15(17)23-11-3-1-2-9(6-11)14(21)22-8-12(20)19-13-10(7-18)4-5-24-13/h1-6,15H,8H2,(H,19,20).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate has a molecular weight of 352.32 g/mol, XLogP of 3.02, 6 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-(difluoromethoxy)benzoate is sourced from PubChem (CID 2512819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).