ethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate

C18H17NO3S — CID 68867273

IUPACethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c(O)c(Cc3ccccc3)ccc12
InChIInChI=1S/C18H17NO3S/c1-2-22-18(21)14-13-9-8-12(10-11-6-4-3-5-7-11)15(20)16(13)23-17(14)19/h3-9,20H,2,10,19H2,1H3
InChIKeyWXHLKSNBILKUPX-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.96
Rot. Bonds4

About ethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate

ethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate (PubChem CID 68867273) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is ethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate
PubChem CID68867273
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Nameethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c(O)c(Cc3ccccc3)ccc12
InChIInChI=1S/C18H17NO3S/c1-2-22-18(21)14-13-9-8-12(10-11-6-4-3-5-7-11)15(20)16(13)23-17(14)19/h3-9,20H,2,10,19H2,1H3
InChIKeyWXHLKSNBILKUPX-UHFFFAOYSA-N
XLogP3.96
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride
CID 53314549
diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
CID 59053386
ethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate
CID 71012517
ethyl 4-benzyl-2,3-dichlorobenzoate
CID 70381316
ethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate
CID 59854683
ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate
CID 54676787
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
ethyl 4-benzyl-5-methylfuran-2-carboxylate
CID 102582435
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
ethyl 4-benzyl-6-ethyl-3-hydroxypyridine-2-carboxylate
CID 132962109
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate (CID 68867273) is ethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N)sc2c(O)c(Cc3ccccc3)ccc12.
What is the InChIKey of ethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate?
The InChIKey is WXHLKSNBILKUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-2-22-18(21)14-13-9-8-12(10-11-6-4-3-5-7-11)15(20)16(13)23-17(14)19/h3-9,20H,2,10,19H2,1H3.
What are the key properties of ethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate?
ethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 68867273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).