methyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H20ClF3N2O5S — CID 3768709

IUPACmethyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)C(NC(=O)CCl)(Nc1sc2c(c1C(=O)OC)CCCC2)C(F)(F)F
InChIInChI=1S/C17H20ClF3N2O5S/c1-3-28-15(26)16(17(19,20)21,22-11(24)8-18)23-13-12(14(25)27-2)9-6-4-5-7-10(9)29-13/h23H,3-8H2,1-2H3,(H,22,24)
InChIKeyACACGTVEHDYYRD-UHFFFAOYSA-N
MW456.87 g/mol
LogP3.00
Rot. Bonds7

About methyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3768709) has the molecular formula C17H20ClF3N2O5S and a molecular weight of 456.87 g/mol. Its IUPAC name is methyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3768709
Molecular FormulaC17H20ClF3N2O5S
Molecular Weight456.87 g/mol
Exact Mass456.07
IUPAC Namemethyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)C(NC(=O)CCl)(Nc1sc2c(c1C(=O)OC)CCCC2)C(F)(F)F
InChIInChI=1S/C17H20ClF3N2O5S/c1-3-28-15(26)16(17(19,20)21,22-11(24)8-18)23-13-12(14(25)27-2)9-6-4-5-7-10(9)29-13/h23H,3-8H2,1-2H3,(H,22,24)
InChIKeyACACGTVEHDYYRD-UHFFFAOYSA-N
XLogP3.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.87
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl (2S)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 40573615
methyl 2-[[3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3644439
methyl 2-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98054804
ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 658359
ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 3773745
ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 5322265
ethyl (2R)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 7129809
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
methyl (2R)-2-acetamido-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate
CID 7121820
ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-4-carbonylamino)propanoate
CID 4143184
ethyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
CID 621493
ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5018115

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3768709) is methyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)C(NC(=O)CCl)(Nc1sc2c(c1C(=O)OC)CCCC2)C(F)(F)F.
What is the InChIKey of methyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ACACGTVEHDYYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O5S/c1-3-28-15(26)16(17(19,20)21,22-11(24)8-18)23-13-12(14(25)27-2)9-6-4-5-7-10(9)29-13/h23H,3-8H2,1-2H3,(H,22,24).
What are the key properties of methyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 456.87 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3768709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).