1-hydroxy-4-[(4-nitrophenyl)methoxy]-1-oxido-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene

C21H18NO5S2- — CID 173240498

IUPAC1-hydroxy-4-[(4-nitrophenyl)methoxy]-1-oxido-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene
SMILESO=[N+]([O-])c1ccc(COc2cccc3c2C(Sc2ccccc2)CS3([O-])O)cc1
InChIInChI=1S/C21H19NO5S2/c23-22(24)16-11-9-15(10-12-16)13-27-18-7-4-8-20-21(18)19(14-29(20,25)26)28-17-5-2-1-3-6-17/h1-12,19,25-26H,13-14H2/p-1
InChIKeyUYYLWKDZHHZZBA-UHFFFAOYSA-M
MW428.51 g/mol
LogP5.79
Rot. Bonds6

About 1-hydroxy-4-[(4-nitrophenyl)methoxy]-1-oxido-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene

1-hydroxy-4-[(4-nitrophenyl)methoxy]-1-oxido-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene (PubChem CID 173240498) has the molecular formula C21H18NO5S2- and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-hydroxy-4-[(4-nitrophenyl)methoxy]-1-oxido-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name1-hydroxy-4-[(4-nitrophenyl)methoxy]-1-oxido-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene
PubChem CID173240498
Molecular FormulaC21H18NO5S2-
Molecular Weight428.51 g/mol
Exact Mass428.06
IUPAC Name1-hydroxy-4-[(4-nitrophenyl)methoxy]-1-oxido-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene
SMILESO=[N+]([O-])c1ccc(COc2cccc3c2C(Sc2ccccc2)CS3([O-])O)cc1
InChIInChI=1S/C21H19NO5S2/c23-22(24)16-11-9-15(10-12-16)13-27-18-7-4-8-20-21(18)19(14-29(20,25)26)28-17-5-2-1-3-6-17/h1-12,19,25-26H,13-14H2/p-1
InChIKeyUYYLWKDZHHZZBA-UHFFFAOYSA-M
XLogP5.79
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-hydroxy-4-[(4-nitrophenyl)methoxy]-1-oxido-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene?
The IUPAC name of 1-hydroxy-4-[(4-nitrophenyl)methoxy]-1-oxido-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene (CID 173240498) is 1-hydroxy-4-[(4-nitrophenyl)methoxy]-1-oxido-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 1-hydroxy-4-[(4-nitrophenyl)methoxy]-1-oxido-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 1-hydroxy-4-[(4-nitrophenyl)methoxy]-1-oxido-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene is O=[N+]([O-])c1ccc(COc2cccc3c2C(Sc2ccccc2)CS3([O-])O)cc1.
What is the InChIKey of 1-hydroxy-4-[(4-nitrophenyl)methoxy]-1-oxido-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene?
The InChIKey is UYYLWKDZHHZZBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19NO5S2/c23-22(24)16-11-9-15(10-12-16)13-27-18-7-4-8-20-21(18)19(14-29(20,25)26)28-17-5-2-1-3-6-17/h1-12,19,25-26H,13-14H2/p-1.
What are the key properties of 1-hydroxy-4-[(4-nitrophenyl)methoxy]-1-oxido-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene?
1-hydroxy-4-[(4-nitrophenyl)methoxy]-1-oxido-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene has a molecular weight of 428.51 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-[(4-nitrophenyl)methoxy]-1-oxido-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 173240498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).