methyl 2-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H23Cl3N2O3S — CID 3772366

IUPACmethyl 2-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIInChI=1S/C17H23Cl3N2O3S/c1-16(2,3)15(24)22-14(17(18,19)20)21-12-11(13(23)25-4)9-7-5-6-8-10(9)26-12/h14,21H,5-8H2,1-4H3,(H,22,24)
InChIKeyGBFDKBILVBSGJC-UHFFFAOYSA-N
MW441.81 g/mol
LogP4.68
Rot. Bonds4

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

methyl 2-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3772366) has the molecular formula C17H23Cl3N2O3S and a molecular weight of 441.81 g/mol. Its IUPAC name is methyl 2-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3772366
Molecular FormulaC17H23Cl3N2O3S
Molecular Weight441.81 g/mol
Exact Mass440.05
IUPAC Namemethyl 2-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIInChI=1S/C17H23Cl3N2O3S/c1-16(2,3)15(24)22-14(17(18,19)20)21-12-11(13(23)25-4)9-7-5-6-8-10(9)26-12/h14,21H,5-8H2,1-4H3,(H,22,24)
InChIKeyGBFDKBILVBSGJC-UHFFFAOYSA-N
XLogP4.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.81
LogP ≤ 54.68
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-[[(1R)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6581303
methyl 2-[[(1R)-1-benzamido-2,2,2-trichloroethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1098571
methyl 2-[[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1098568
ethyl 2-[[(1S)-1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7024677
methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4165077
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-[[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-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 62846380
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3772366) is methyl 2-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GBFDKBILVBSGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl3N2O3S/c1-16(2,3)15(24)22-14(17(18,19)20)21-12-11(13(23)25-4)9-7-5-6-8-10(9)26-12/h14,21H,5-8H2,1-4H3,(H,22,24).
What are the key properties of methyl 2-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 441.81 g/mol, XLogP of 4.68, 4 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-(2,2-dimethylpropanoylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3772366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).