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

C24H27N3O4S — CID 1208127

IUPACethyl 2-benzamido-7-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN3CCN(C)CC3)ccc12
InChIInChI=1S/C24H27N3O4S/c1-3-31-24(30)19-18-10-9-17(15-27-13-11-26(2)12-14-27)20(28)21(18)32-23(19)25-22(29)16-7-5-4-6-8-16/h4-10,28H,3,11-15H2,1-2H3,(H,25,29)
InChIKeyAZYZEGGPRXEEBG-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.78
Rot. Bonds6

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

ethyl 2-benzamido-7-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-3-carboxylate (PubChem CID 1208127) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 2-benzamido-7-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzamido-7-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-3-carboxylate
PubChem CID1208127
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Nameethyl 2-benzamido-7-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN3CCN(C)CC3)ccc12
InChIInChI=1S/C24H27N3O4S/c1-3-31-24(30)19-18-10-9-17(15-27-13-11-26(2)12-14-27)20(28)21(18)32-23(19)25-22(29)16-7-5-4-6-8-16/h4-10,28H,3,11-15H2,1-2H3,(H,25,29)
InChIKeyAZYZEGGPRXEEBG-UHFFFAOYSA-N
XLogP3.78
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride
CID 53314549
ethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride
CID 162646608
methyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate
CID 162657624
ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate
CID 44825070
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8896365
ethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate
CID 68867273
ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate
CID 139391610
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
ethyl 2-benzamido-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061853
ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22198181
4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid
CID 2921723

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-7-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-benzamido-7-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-3-carboxylate (CID 1208127) is ethyl 2-benzamido-7-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-benzamido-7-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-benzamido-7-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN3CCN(C)CC3)ccc12.
What is the InChIKey of ethyl 2-benzamido-7-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-3-carboxylate?
The InChIKey is AZYZEGGPRXEEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-3-31-24(30)19-18-10-9-17(15-27-13-11-26(2)12-14-27)20(28)21(18)32-23(19)25-22(29)16-7-5-4-6-8-16/h4-10,28H,3,11-15H2,1-2H3,(H,25,29).
What are the key properties of ethyl 2-benzamido-7-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-3-carboxylate?
ethyl 2-benzamido-7-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-3-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-7-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1208127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).