ethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate

C22H21F3N2O4S — CID 167713885

IUPACethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(C(F)(F)F)cc2)sc2c(CN(C)C)c(O)ccc12
InChIInChI=1S/C22H21F3N2O4S/c1-4-31-21(30)17-14-9-10-16(28)15(11-27(2)3)18(14)32-20(17)26-19(29)12-5-7-13(8-6-12)22(23,24)25/h5-10,28H,4,11H2,1-3H3,(H,26,29)
InChIKeyMOQJEYDQTBJBMU-UHFFFAOYSA-N
MW466.48 g/mol
LogP5.12
Rot. Bonds6

About ethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate

ethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 167713885) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is ethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
PubChem CID167713885
Molecular FormulaC22H21F3N2O4S
Molecular Weight466.48 g/mol
Exact Mass466.12
IUPAC Nameethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(C(F)(F)F)cc2)sc2c(CN(C)C)c(O)ccc12
InChIInChI=1S/C22H21F3N2O4S/c1-4-31-21(30)17-14-9-10-16(28)15(11-27(2)3)18(14)32-20(17)26-19(29)12-5-7-13(8-6-12)22(23,24)25/h5-10,28H,4,11H2,1-3H3,(H,26,29)
InChIKeyMOQJEYDQTBJBMU-UHFFFAOYSA-N
XLogP5.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate (CID 167713885) is ethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(C(F)(F)F)cc2)sc2c(CN(C)C)c(O)ccc12.
What is the InChIKey of ethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is MOQJEYDQTBJBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S/c1-4-31-21(30)17-14-9-10-16(28)15(11-27(2)3)18(14)32-20(17)26-19(29)12-5-7-13(8-6-12)22(23,24)25/h5-10,28H,4,11H2,1-3H3,(H,26,29).
What are the key properties of ethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
ethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 466.48 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 167713885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).