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

C25H26F3N3O4S — CID 170454005

IUPACethyl 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(C(F)(F)F)cc2)sc2c(CN3CCN(C)CC3)c(O)ccc12
InChIInChI=1S/C25H26F3N3O4S/c1-3-35-24(34)20-17-8-9-19(32)18(14-31-12-10-30(2)11-13-31)21(17)36-23(20)29-22(33)15-4-6-16(7-5-15)25(26,27)28/h4-9,32H,3,10-14H2,1-2H3,(H,29,33)
InChIKeyZKFZGJCYOXTOAT-UHFFFAOYSA-N
MW521.56 g/mol
LogP4.80
Rot. Bonds6

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

ethyl 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 170454005) has the molecular formula C25H26F3N3O4S and a molecular weight of 521.56 g/mol. Its IUPAC name is ethyl 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
PubChem CID170454005
Molecular FormulaC25H26F3N3O4S
Molecular Weight521.56 g/mol
Exact Mass521.16
IUPAC Nameethyl 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(C(F)(F)F)cc2)sc2c(CN3CCN(C)CC3)c(O)ccc12
InChIInChI=1S/C25H26F3N3O4S/c1-3-35-24(34)20-17-8-9-19(32)18(14-31-12-10-30(2)11-13-31)21(17)36-23(20)29-22(33)15-4-6-16(7-5-15)25(26,27)28/h4-9,32H,3,10-14H2,1-2H3,(H,29,33)
InChIKeyZKFZGJCYOXTOAT-UHFFFAOYSA-N
XLogP4.80
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate (CID 170454005) is ethyl 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(C(F)(F)F)cc2)sc2c(CN3CCN(C)CC3)c(O)ccc12.
What is the InChIKey of ethyl 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is ZKFZGJCYOXTOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4S/c1-3-35-24(34)20-17-8-9-19(32)18(14-31-12-10-30(2)11-13-31)21(17)36-23(20)29-22(33)15-4-6-16(7-5-15)25(26,27)28/h4-9,32H,3,10-14H2,1-2H3,(H,29,33).
What are the key properties of ethyl 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
ethyl 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 521.56 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 170454005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).