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

C19H19F3N2O3S — CID 7922722

IUPACethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2cccc(C(F)(F)F)c2)sc2c1CCC2
InChIInChI=1S/C19H19F3N2O3S/c1-2-27-18(26)16-13-7-4-8-14(13)28-17(16)24-15(25)10-23-12-6-3-5-11(9-12)19(20,21)22/h3,5-6,9,23H,2,4,7-8,10H2,1H3,(H,24,25)
InChIKeyJBZOPSLNHVMEJH-UHFFFAOYSA-N
MW412.43 g/mol
LogP4.48
Rot. Bonds6

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

ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 7922722) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID7922722
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC Nameethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2cccc(C(F)(F)F)c2)sc2c1CCC2
InChIInChI=1S/C19H19F3N2O3S/c1-2-27-18(26)16-13-7-4-8-14(13)28-17(16)24-15(25)10-23-12-6-3-5-11(9-12)19(20,21)22/h3,5-6,9,23H,2,4,7-8,10H2,1H3,(H,24,25)
InChIKeyJBZOPSLNHVMEJH-UHFFFAOYSA-N
XLogP4.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 37274773
ethyl 2-[[2-(4-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2111528
ethyl 2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22199150
methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9098938
ethyl 2-[[2-(2-ethoxyanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9102202
ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9103871
ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22305251
ethyl 2-[[2-(2-chloro-4-fluoroanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2109054
ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1226611
ethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126117576
ethyl 2-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 21164358
ethyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1042634

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 7922722) is ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNc2cccc(C(F)(F)F)c2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is JBZOPSLNHVMEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c1-2-27-18(26)16-13-7-4-8-14(13)28-17(16)24-15(25)10-23-12-6-3-5-11(9-12)19(20,21)22/h3,5-6,9,23H,2,4,7-8,10H2,1H3,(H,24,25).
What are the key properties of ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 412.43 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 7922722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).