ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C17H19F2N3O3S — CID 19578540

IUPACethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C)sc2c1CCC2
InChIInChI=1S/C17H19F2N3O3S/c1-3-25-17(24)14-10-5-4-6-12(10)26-16(14)20-13(23)8-22-9(2)7-11(21-22)15(18)19/h7,15H,3-6,8H2,1-2H3,(H,20,23)
InChIKeyGOHREQBLJCDEDT-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.49
Rot. Bonds6

About ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19578540) has the molecular formula C17H19F2N3O3S and a molecular weight of 383.42 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID19578540
Molecular FormulaC17H19F2N3O3S
Molecular Weight383.42 g/mol
Exact Mass383.11
IUPAC Nameethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C)sc2c1CCC2
InChIInChI=1S/C17H19F2N3O3S/c1-3-25-17(24)14-10-5-4-6-12(10)26-16(14)20-13(23)8-22-9(2)7-11(21-22)15(18)19/h7,15H,3-6,8H2,1-2H3,(H,20,23)
InChIKeyGOHREQBLJCDEDT-UHFFFAOYSA-N
XLogP3.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19578540) is ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is GOHREQBLJCDEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O3S/c1-3-25-17(24)14-10-5-4-6-12(10)26-16(14)20-13(23)8-22-9(2)7-11(21-22)15(18)19/h7,15H,3-6,8H2,1-2H3,(H,20,23).
What are the key properties of ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 383.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19578540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).