6-hydroxy-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide

C22H24N2O5S — CID 155547367

IUPAC6-hydroxy-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide
SMILESO=C(CCCCCCNC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)NO
InChIInChI=1S/C22H24N2O5S/c25-15-8-6-14(7-9-15)21-20(17-11-10-16(26)13-18(17)30-21)22(28)23-12-4-2-1-3-5-19(27)24-29/h6-11,13,25-26,29H,1-5,12H2,(H,23,28)(H,24,27)
InChIKeyYVLBUPXOCBVXFQ-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.17
Rot. Bonds9

About 6-hydroxy-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide

6-hydroxy-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide (PubChem CID 155547367) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 6-hydroxy-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-hydroxy-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide
PubChem CID155547367
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name6-hydroxy-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide
SMILESO=C(CCCCCCNC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)NO
InChIInChI=1S/C22H24N2O5S/c25-15-8-6-14(7-9-15)21-20(17-11-10-16(26)13-18(17)30-21)22(28)23-12-4-2-1-3-5-19(27)24-29/h6-11,13,25-26,29H,1-5,12H2,(H,23,28)(H,24,27)
InChIKeyYVLBUPXOCBVXFQ-UHFFFAOYSA-N
XLogP4.17
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.17
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-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-hydroxy-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide (CID 155547367) is 6-hydroxy-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-hydroxy-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-hydroxy-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide is O=C(CCCCCCNC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)NO.
What is the InChIKey of 6-hydroxy-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide?
The InChIKey is YVLBUPXOCBVXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c25-15-8-6-14(7-9-15)21-20(17-11-10-16(26)13-18(17)30-21)22(28)23-12-4-2-1-3-5-19(27)24-29/h6-11,13,25-26,29H,1-5,12H2,(H,23,28)(H,24,27).
What are the key properties of 6-hydroxy-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide?
6-hydroxy-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 4.17, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxyphenyl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 155547367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).