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

C15H19Cl3N2O3S — CID 3114760

IUPACmethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCC2
InChIInChI=1S/C15H19Cl3N2O3S/c1-7(2)11(21)19-14(15(16,17)18)20-12-10(13(22)23-3)8-5-4-6-9(8)24-12/h7,14,20H,4-6H2,1-3H3,(H,19,21)
InChIKeyMSFNFFYSKMPWAH-UHFFFAOYSA-N
MW413.75 g/mol
LogP3.90
Rot. Bonds5

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

methyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3114760) has the molecular formula C15H19Cl3N2O3S and a molecular weight of 413.75 g/mol. Its IUPAC name is methyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID3114760
Molecular FormulaC15H19Cl3N2O3S
Molecular Weight413.75 g/mol
Exact Mass412.02
IUPAC Namemethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCC2
InChIInChI=1S/C15H19Cl3N2O3S/c1-7(2)11(21)19-14(15(16,17)18)20-12-10(13(22)23-3)8-5-4-6-9(8)24-12/h7,14,20H,4-6H2,1-3H3,(H,19,21)
InChIKeyMSFNFFYSKMPWAH-UHFFFAOYSA-N
XLogP3.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.75
LogP ≤ 53.90
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'}

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

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Launch Full Analysis

Related Compounds

methyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3594117
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-({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
ethyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3101958
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
4H-Cyclopenta(b)thiophene-3-carboxylic acid, 5,6-dihydro-2-(((ethylamino)thioxomethyl)amino)-, ethyl ester
CID 2861794

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3114760) is methyl 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 methyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is MSFNFFYSKMPWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl3N2O3S/c1-7(2)11(21)19-14(15(16,17)18)20-12-10(13(22)23-3)8-5-4-6-9(8)24-12/h7,14,20H,4-6H2,1-3H3,(H,19,21).
What are the key properties of methyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 413.75 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3114760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).