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

C22H22ClF3N2O5S — CID 587139

IUPACmethyl 2-[[2-[(3-chlorobenzoyl)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)c1cccc(Cl)c1)(Nc1sc2c(c1C(=O)OC)CCCC2)C(F)(F)F
InChIInChI=1S/C22H22ClF3N2O5S/c1-3-33-20(31)21(22(24,25)26,27-17(29)12-7-6-8-13(23)11-12)28-18-16(19(30)32-2)14-9-4-5-10-15(14)34-18/h6-8,11,28H,3-5,9-10H2,1-2H3,(H,27,29)
InChIKeyJRIWVHXDYWPAIV-UHFFFAOYSA-N
MW518.94 g/mol
LogP4.73
Rot. Bonds7

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

methyl 2-[[2-[(3-chlorobenzoyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 587139) has the molecular formula C22H22ClF3N2O5S and a molecular weight of 518.94 g/mol. Its IUPAC name is methyl 2-[[2-[(3-chlorobenzoyl)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-[(3-chlorobenzoyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID587139
Molecular FormulaC22H22ClF3N2O5S
Molecular Weight518.94 g/mol
Exact Mass518.09
IUPAC Namemethyl 2-[[2-[(3-chlorobenzoyl)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)c1cccc(Cl)c1)(Nc1sc2c(c1C(=O)OC)CCCC2)C(F)(F)F
InChIInChI=1S/C22H22ClF3N2O5S/c1-3-33-20(31)21(22(24,25)26,27-17(29)12-7-6-8-13(23)11-12)28-18-16(19(30)32-2)14-9-4-5-10-15(14)34-18/h6-8,11,28H,3-5,9-10H2,1-2H3,(H,27,29)
InChIKeyJRIWVHXDYWPAIV-UHFFFAOYSA-N
XLogP4.73
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.94
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[(3-chlorobenzoyl)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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3-chlorobenzoyl)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-[(3-chlorobenzoyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 587139) is methyl 2-[[2-[(3-chlorobenzoyl)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-[(3-chlorobenzoyl)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-[(3-chlorobenzoyl)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)c1cccc(Cl)c1)(Nc1sc2c(c1C(=O)OC)CCCC2)C(F)(F)F.
What is the InChIKey of methyl 2-[[2-[(3-chlorobenzoyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JRIWVHXDYWPAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O5S/c1-3-33-20(31)21(22(24,25)26,27-17(29)12-7-6-8-13(23)11-12)28-18-16(19(30)32-2)14-9-4-5-10-15(14)34-18/h6-8,11,28H,3-5,9-10H2,1-2H3,(H,27,29).
What are the key properties of methyl 2-[[2-[(3-chlorobenzoyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[(3-chlorobenzoyl)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 518.94 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3-chlorobenzoyl)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 587139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).