ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C18H16ClF3N2O4S — CID 5094814

IUPACethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)sc2c1CCC2
InChIInChI=1S/C18H16ClF3N2O4S/c1-2-28-17(27)14-10-4-3-5-12(10)29-15(14)23-13(25)8-24-7-9(18(20,21)22)6-11(19)16(24)26/h6-7H,2-5,8H2,1H3,(H,23,25)
InChIKeyHTIRUGGBMNWNJO-UHFFFAOYSA-N
MW448.85 g/mol
LogP3.89
Rot. Bonds5

About ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 5094814) has the molecular formula C18H16ClF3N2O4S and a molecular weight of 448.85 g/mol. Its IUPAC name is ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID5094814
Molecular FormulaC18H16ClF3N2O4S
Molecular Weight448.85 g/mol
Exact Mass448.05
IUPAC Nameethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)sc2c1CCC2
InChIInChI=1S/C18H16ClF3N2O4S/c1-2-28-17(27)14-10-4-3-5-12(10)29-15(14)23-13(25)8-24-7-9(18(20,21)22)6-11(19)16(24)26/h6-7H,2-5,8H2,1H3,(H,23,25)
InChIKeyHTIRUGGBMNWNJO-UHFFFAOYSA-N
XLogP3.89
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.85
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2117218
ethyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 24566355
ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-3-carboxylate
CID 24566335
ethyl 2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22199150
ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7922722
ethyl 2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19530772
ethyl 2-[[2-(2-chloro-4-fluoroanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2109054
ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22198181
ethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1107603
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22194466
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 5094814) is ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is HTIRUGGBMNWNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O4S/c1-2-28-17(27)14-10-4-3-5-12(10)29-15(14)23-13(25)8-24-7-9(18(20,21)22)6-11(19)16(24)26/h6-7H,2-5,8H2,1H3,(H,23,25).
What are the key properties of ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 448.85 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5094814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).