[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate

C20H17F2N3O5S — CID 2401675

IUPAC[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
SMILESN#Cc1c(NC(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)sc2c1CCC2
InChIInChI=1S/C20H17F2N3O5S/c21-20(22)30-12-4-1-3-11(7-12)18(28)24-9-17(27)29-10-16(26)25-19-14(8-23)13-5-2-6-15(13)31-19/h1,3-4,7,20H,2,5-6,9-10H2,(H,24,28)(H,25,26)
InChIKeyBYSGOBXYCGYTKV-UHFFFAOYSA-N
MW449.44 g/mol
LogP2.62
Rot. Bonds8

About [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate (PubChem CID 2401675) has the molecular formula C20H17F2N3O5S and a molecular weight of 449.44 g/mol. Its IUPAC name is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
PubChem CID2401675
Molecular FormulaC20H17F2N3O5S
Molecular Weight449.44 g/mol
Exact Mass449.09
IUPAC Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
SMILESN#Cc1c(NC(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)sc2c1CCC2
InChIInChI=1S/C20H17F2N3O5S/c21-20(22)30-12-4-1-3-11(7-12)18(28)24-9-17(27)29-10-16(26)25-19-14(8-23)13-5-2-6-15(13)31-19/h1,3-4,7,20H,2,5-6,9-10H2,(H,24,28)(H,25,26)
InChIKeyBYSGOBXYCGYTKV-UHFFFAOYSA-N
XLogP2.62
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate (CID 2401675) is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate.
What is the SMILES notation for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The canonical SMILES for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate is N#Cc1c(NC(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)sc2c1CCC2.
What is the InChIKey of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The InChIKey is BYSGOBXYCGYTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O5S/c21-20(22)30-12-4-1-3-11(7-12)18(28)24-9-17(27)29-10-16(26)25-19-14(8-23)13-5-2-6-15(13)31-19/h1,3-4,7,20H,2,5-6,9-10H2,(H,24,28)(H,25,26).
What are the key properties of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate has a molecular weight of 449.44 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate is sourced from PubChem (CID 2401675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).