3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate

C14H17NO4S2 — CID 65095526

IUPAC3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate
SMILESCCS(=O)(=O)CCCOC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C14H17NO4S2/c1-2-21(17,18)7-3-6-19-14(16)13-9-10-8-11(15)4-5-12(10)20-13/h4-5,8-9H,2-3,6-7,15H2,1H3
InChIKeyJKUHXMVPIKRXKL-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.47
Rot. Bonds6

About 3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate

3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate (PubChem CID 65095526) has the molecular formula C14H17NO4S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate
PubChem CID65095526
Molecular FormulaC14H17NO4S2
Molecular Weight327.43 g/mol
Exact Mass327.06
IUPAC Name3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate
SMILESCCS(=O)(=O)CCCOC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C14H17NO4S2/c1-2-21(17,18)7-3-6-19-14(16)13-9-10-8-11(15)4-5-12(10)20-13/h4-5,8-9H,2-3,6-7,15H2,1H3
InChIKeyJKUHXMVPIKRXKL-UHFFFAOYSA-N
XLogP2.47
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate?
The IUPAC name of 3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate (CID 65095526) is 3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate?
The canonical SMILES for 3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate is CCS(=O)(=O)CCCOC(=O)c1cc2cc(N)ccc2s1.
What is the InChIKey of 3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate?
The InChIKey is JKUHXMVPIKRXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S2/c1-2-21(17,18)7-3-6-19-14(16)13-9-10-8-11(15)4-5-12(10)20-13/h4-5,8-9H,2-3,6-7,15H2,1H3.
What are the key properties of 3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate?
3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 65095526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).