ethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C16H21Cl3N2O3S — CID 3101958

IUPACethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCC2
InChIInChI=1S/C16H21Cl3N2O3S/c1-4-24-14(23)11-9-6-5-7-10(9)25-13(11)21-15(16(17,18)19)20-12(22)8(2)3/h8,15,21H,4-7H2,1-3H3,(H,20,22)
InChIKeyLUVINOPLWTUFRM-UHFFFAOYSA-N
MW427.78 g/mol
LogP4.29
Rot. Bonds6

About ethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3101958) has the molecular formula C16H21Cl3N2O3S and a molecular weight of 427.78 g/mol. Its IUPAC name is ethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID3101958
Molecular FormulaC16H21Cl3N2O3S
Molecular Weight427.78 g/mol
Exact Mass426.03
IUPAC Nameethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCC2
InChIInChI=1S/C16H21Cl3N2O3S/c1-4-24-14(23)11-9-6-5-7-10(9)25-13(11)21-15(16(17,18)19)20-12(22)8(2)3/h8,15,21H,4-7H2,1-3H3,(H,20,22)
InChIKeyLUVINOPLWTUFRM-UHFFFAOYSA-N
XLogP4.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.78
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3594117
methyl 2-({2,2,2-trichloro-1-[(2-methylpropanoyl)amino]ethyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3114760
Ethyl 2-{[1-(acetylamino)-2,2,2-trichloroethyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5227964
ethyl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8030846
ethyl 2-[(N,N-diethylglycyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2860266
Ethyl 2-{[1-(benzoylamino)-2,2,2-trichloroethyl]amino}-4-phenyl-3-thiophenecarboxylate
CID 3095920
Ethyl 2-({2,2,2-trichloro-1-[(fluoroacetyl)amino]ethyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3095934
Ethyl 5-acetyl-2-{[1-(acetylamino)-2,2,2-trichloroethyl]amino}-4-methyl-3-thiophenecarboxylate
CID 3101955
methyl 2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7994020
methyl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 155534493
ethyl 2-formamido-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 759951
propan-2-yl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 155533032

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3101958) is ethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is LUVINOPLWTUFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl3N2O3S/c1-4-24-14(23)11-9-6-5-7-10(9)25-13(11)21-15(16(17,18)19)20-12(22)8(2)3/h8,15,21H,4-7H2,1-3H3,(H,20,22).
What are the key properties of ethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 427.78 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3101958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).