ethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate

C15H17NO4S — CID 59854683

IUPACethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c(O)cc(CCC(C)=O)cc12
InChIInChI=1S/C15H17NO4S/c1-3-20-15(19)12-10-6-9(5-4-8(2)17)7-11(18)13(10)21-14(12)16/h6-7,18H,3-5,16H2,1-2H3
InChIKeyUNRAILUOUWRCLB-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.89
Rot. Bonds5

About ethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate

ethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate (PubChem CID 59854683) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is ethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate
PubChem CID59854683
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Nameethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c(O)cc(CCC(C)=O)cc12
InChIInChI=1S/C15H17NO4S/c1-3-20-15(19)12-10-6-9(5-4-8(2)17)7-11(18)13(10)21-14(12)16/h6-7,18H,3-5,16H2,1-2H3
InChIKeyUNRAILUOUWRCLB-UHFFFAOYSA-N
XLogP2.89
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate (CID 59854683) is ethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N)sc2c(O)cc(CCC(C)=O)cc12.
What is the InChIKey of ethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate?
The InChIKey is UNRAILUOUWRCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-3-20-15(19)12-10-6-9(5-4-8(2)17)7-11(18)13(10)21-14(12)16/h6-7,18H,3-5,16H2,1-2H3.
What are the key properties of ethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate?
ethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 59854683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).