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

C20H22N2O4S — CID 9103871

IUPACethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2ccccc2C(C)=O)sc2c1CCC2
InChIInChI=1S/C20H22N2O4S/c1-3-26-20(25)18-14-8-6-10-16(14)27-19(18)22-17(24)11-21-15-9-5-4-7-13(15)12(2)23/h4-5,7,9,21H,3,6,8,10-11H2,1-2H3,(H,22,24)
InChIKeyJKNXCUULFKZVFW-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.67
Rot. Bonds7

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

ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 9103871) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID9103871
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Nameethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2ccccc2C(C)=O)sc2c1CCC2
InChIInChI=1S/C20H22N2O4S/c1-3-26-20(25)18-14-8-6-10-16(14)27-19(18)22-17(24)11-21-15-9-5-4-7-13(15)12(2)23/h4-5,7,9,21H,3,6,8,10-11H2,1-2H3,(H,22,24)
InChIKeyJKNXCUULFKZVFW-UHFFFAOYSA-N
XLogP3.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-[[2-(2-ethoxyanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9102202
ethyl 2-[[2-(2-aminobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595667
ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17392115
ethyl 2-[[2-(2-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2511287
ethyl 2-[[2-(2-chloro-4-fluoroanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2109054
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl (6S)-6-methyl-2-[[2-(2-methylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636609
ethyl 2-[[2-(4-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2111528
ethyl 2-[(2-methylsulfanylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7065773
ethyl 2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1049875
ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22305251
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 9103871) is ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNc2ccccc2C(C)=O)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is JKNXCUULFKZVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-3-26-20(25)18-14-8-6-10-16(14)27-19(18)22-17(24)11-21-15-9-5-4-7-13(15)12(2)23/h4-5,7,9,21H,3,6,8,10-11H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 9103871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).