ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H19Cl3N2O4S — CID 2302548

IUPACethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIInChI=1S/C18H19Cl3N2O4S/c1-2-26-16(25)13-10-6-3-4-8-12(10)28-15(13)23-17(18(19,20)21)22-14(24)11-7-5-9-27-11/h5,7,9,17,23H,2-4,6,8H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeyDRPWSMQQXIAGKA-QGZVFWFLSA-N
MW465.79 g/mol
LogP4.93
Rot. Bonds6

About ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2302548) has the molecular formula C18H19Cl3N2O4S and a molecular weight of 465.79 g/mol. Its IUPAC name is ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2302548
Molecular FormulaC18H19Cl3N2O4S
Molecular Weight465.79 g/mol
Exact Mass464.01
IUPAC Nameethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIInChI=1S/C18H19Cl3N2O4S/c1-2-26-16(25)13-10-6-3-4-8-12(10)28-15(13)23-17(18(19,20)21)22-14(24)11-7-5-9-27-11/h5,7,9,17,23H,2-4,6,8H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeyDRPWSMQQXIAGKA-QGZVFWFLSA-N
XLogP4.93
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.79
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-[[1-[(2-bromobenzoyl)amino]-2,2,2-trichloroethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3275809
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-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 40629077
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
methyl 2-[[(1R)-1-benzamido-2,2,2-trichloroethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1098571
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3852585
ethyl N-[2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521529
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
methyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3101964

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2302548) is ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DRPWSMQQXIAGKA-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19Cl3N2O4S/c1-2-26-16(25)13-10-6-3-4-8-12(10)28-15(13)23-17(18(19,20)21)22-14(24)11-7-5-9-27-11/h5,7,9,17,23H,2-4,6,8H2,1H3,(H,22,24)/t17-/m1/s1.
What are the key properties of ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 465.79 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2302548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).