6-hydroxy-N-[8-(hydroxyamino)-8-oxooctyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide

C23H26N2O5S — CID 155524034

IUPAC6-hydroxy-N-[8-(hydroxyamino)-8-oxooctyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide
SMILESO=C(CCCCCCCNC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)NO
InChIInChI=1S/C23H26N2O5S/c26-16-9-7-15(8-10-16)22-21(18-12-11-17(27)14-19(18)31-22)23(29)24-13-5-3-1-2-4-6-20(28)25-30/h7-12,14,26-27,30H,1-6,13H2,(H,24,29)(H,25,28)
InChIKeyIUQBJPLGIIVXFD-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.56
Rot. Bonds10

About 6-hydroxy-N-[8-(hydroxyamino)-8-oxooctyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide

6-hydroxy-N-[8-(hydroxyamino)-8-oxooctyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide (PubChem CID 155524034) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 6-hydroxy-N-[8-(hydroxyamino)-8-oxooctyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-hydroxy-N-[8-(hydroxyamino)-8-oxooctyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide
PubChem CID155524034
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name6-hydroxy-N-[8-(hydroxyamino)-8-oxooctyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide
SMILESO=C(CCCCCCCNC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)NO
InChIInChI=1S/C23H26N2O5S/c26-16-9-7-15(8-10-16)22-21(18-12-11-17(27)14-19(18)31-22)23(29)24-13-5-3-1-2-4-6-20(28)25-30/h7-12,14,26-27,30H,1-6,13H2,(H,24,29)(H,25,28)
InChIKeyIUQBJPLGIIVXFD-UHFFFAOYSA-N
XLogP4.56
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-N-[8-(hydroxyamino)-8-oxooctyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-hydroxy-N-[8-(hydroxyamino)-8-oxooctyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide (CID 155524034) is 6-hydroxy-N-[8-(hydroxyamino)-8-oxooctyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-hydroxy-N-[8-(hydroxyamino)-8-oxooctyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-hydroxy-N-[8-(hydroxyamino)-8-oxooctyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide is O=C(CCCCCCCNC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)NO.
What is the InChIKey of 6-hydroxy-N-[8-(hydroxyamino)-8-oxooctyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide?
The InChIKey is IUQBJPLGIIVXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c26-16-9-7-15(8-10-16)22-21(18-12-11-17(27)14-19(18)31-22)23(29)24-13-5-3-1-2-4-6-20(28)25-30/h7-12,14,26-27,30H,1-6,13H2,(H,24,29)(H,25,28).
What are the key properties of 6-hydroxy-N-[8-(hydroxyamino)-8-oxooctyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide?
6-hydroxy-N-[8-(hydroxyamino)-8-oxooctyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 4.56, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-N-[8-(hydroxyamino)-8-oxooctyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 155524034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).