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

C14H17Cl3N2O3S — CID 3101964

IUPACmethyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCC2)C(Cl)(Cl)Cl
InChIInChI=1S/C14H17Cl3N2O3S/c1-3-9(20)18-13(14(15,16)17)19-11-10(12(21)22-2)7-5-4-6-8(7)23-11/h13,19H,3-6H2,1-2H3,(H,18,20)
InChIKeyPMIZCUVHXLDFAL-UHFFFAOYSA-N
MW399.73 g/mol
LogP3.66
Rot. Bonds5

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

methyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3101964) has the molecular formula C14H17Cl3N2O3S and a molecular weight of 399.73 g/mol. Its IUPAC name is methyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID3101964
Molecular FormulaC14H17Cl3N2O3S
Molecular Weight399.73 g/mol
Exact Mass398.00
IUPAC Namemethyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCC2)C(Cl)(Cl)Cl
InChIInChI=1S/C14H17Cl3N2O3S/c1-3-9(20)18-13(14(15,16)17)19-11-10(12(21)22-2)7-5-4-6-8(7)23-11/h13,19H,3-6H2,1-2H3,(H,18,20)
InChIKeyPMIZCUVHXLDFAL-UHFFFAOYSA-N
XLogP3.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.73
LogP ≤ 53.66
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-[[(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)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6581303
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-[[(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
N-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide
CID 3607339
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
ethyl 2-[[1-[(2-bromobenzoyl)amino]-2,2,2-trichloroethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3275809
ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2302548
ethyl 2-[[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methoxycarbonylamino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2307005

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3101964) is methyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCC2)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is PMIZCUVHXLDFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3N2O3S/c1-3-9(20)18-13(14(15,16)17)19-11-10(12(21)22-2)7-5-4-6-8(7)23-11/h13,19H,3-6H2,1-2H3,(H,18,20).
What are the key properties of methyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 399.73 g/mol, XLogP of 3.66, 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-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3101964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).