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

C15H19Cl3N2O3S — CID 6581303

IUPACmethyl 2-[[(1R)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(N[C@@H](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)/t14-/m1/s1
InChIKeyMSFNFFYSKMPWAH-CQSZACIVSA-N
MW413.75 g/mol
LogP3.90
Rot. Bonds5

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

methyl 2-[[(1R)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 6581303) has the molecular formula C15H19Cl3N2O3S and a molecular weight of 413.75 g/mol. Its IUPAC name is methyl 2-[[(1R)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1R)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID6581303
Molecular FormulaC15H19Cl3N2O3S
Molecular Weight413.75 g/mol
Exact Mass412.02
IUPAC Namemethyl 2-[[(1R)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(N[C@@H](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)/t14-/m1/s1
InChIKeyMSFNFFYSKMPWAH-CQSZACIVSA-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'}

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Related Compounds

methyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3101964
methyl 2-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3772366
methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1098568
methyl 2-[[(1R)-1-benzamido-2,2,2-trichloroethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1098571
ethyl 2-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 40629077
methyl 2-[[(2S)-2-chloropropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7063336
ethyl 2-[[(1S)-1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7024677
ethyl 2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3095931
ethyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5185828
methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4165077
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897137
ethyl 2-[[1-[(2-bromobenzoyl)amino]-2,2,2-trichloroethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3275809

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(1R)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 6581303) is methyl 2-[[(1R)-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-[[(1R)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(1R)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(N[C@@H](NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCC2.
What is the InChIKey of methyl 2-[[(1R)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is MSFNFFYSKMPWAH-CQSZACIVSA-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)/t14-/m1/s1.
What are the key properties of methyl 2-[[(1R)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[(1R)-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-[[(1R)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 6581303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).