3-(2-aminophenyl)sulfanyl-1-(1,3-benzodioxol-5-yl)pyrrole-2,5-diol

C17H14N2O4S — CID 91899184

IUPAC3-(2-aminophenyl)sulfanyl-1-(1,3-benzodioxol-5-yl)pyrrole-2,5-diol
SMILESNc1ccccc1Sc1cc(O)n(-c2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C17H14N2O4S/c18-11-3-1-2-4-14(11)24-15-8-16(20)19(17(15)21)10-5-6-12-13(7-10)23-9-22-12/h1-8,20-21H,9,18H2
InChIKeyYWOSVQCODARUBO-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.35
Rot. Bonds3

About 3-(2-aminophenyl)sulfanyl-1-(1,3-benzodioxol-5-yl)pyrrole-2,5-diol

3-(2-aminophenyl)sulfanyl-1-(1,3-benzodioxol-5-yl)pyrrole-2,5-diol (PubChem CID 91899184) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-1-(1,3-benzodioxol-5-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-1-(1,3-benzodioxol-5-yl)pyrrole-2,5-diol
PubChem CID91899184
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name3-(2-aminophenyl)sulfanyl-1-(1,3-benzodioxol-5-yl)pyrrole-2,5-diol
SMILESNc1ccccc1Sc1cc(O)n(-c2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C17H14N2O4S/c18-11-3-1-2-4-14(11)24-15-8-16(20)19(17(15)21)10-5-6-12-13(7-10)23-9-22-12/h1-8,20-21H,9,18H2
InChIKeyYWOSVQCODARUBO-UHFFFAOYSA-N
XLogP3.35
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-1-(1,3-benzodioxol-5-yl)pyrrole-2,5-diol?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-1-(1,3-benzodioxol-5-yl)pyrrole-2,5-diol (CID 91899184) is 3-(2-aminophenyl)sulfanyl-1-(1,3-benzodioxol-5-yl)pyrrole-2,5-diol.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-1-(1,3-benzodioxol-5-yl)pyrrole-2,5-diol?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-1-(1,3-benzodioxol-5-yl)pyrrole-2,5-diol is Nc1ccccc1Sc1cc(O)n(-c2ccc3c(c2)OCO3)c1O.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-1-(1,3-benzodioxol-5-yl)pyrrole-2,5-diol?
The InChIKey is YWOSVQCODARUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c18-11-3-1-2-4-14(11)24-15-8-16(20)19(17(15)21)10-5-6-12-13(7-10)23-9-22-12/h1-8,20-21H,9,18H2.
What are the key properties of 3-(2-aminophenyl)sulfanyl-1-(1,3-benzodioxol-5-yl)pyrrole-2,5-diol?
3-(2-aminophenyl)sulfanyl-1-(1,3-benzodioxol-5-yl)pyrrole-2,5-diol has a molecular weight of 342.38 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-1-(1,3-benzodioxol-5-yl)pyrrole-2,5-diol is sourced from PubChem (CID 91899184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).