6-(3,5-dimethylphenyl)sulfanyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

C15H13NO2S2 — CID 142758610

IUPAC6-(3,5-dimethylphenyl)sulfanyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCc1cc(C)cc(Sc2c(C(=O)O)[nH]c3ccsc23)c1
InChIInChI=1S/C15H13NO2S2/c1-8-5-9(2)7-10(6-8)20-14-12(15(17)18)16-11-3-4-19-13(11)14/h3-7,16H,1-2H3,(H,17,18)
InChIKeyZJVQCRZOBOSLDE-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.70
Rot. Bonds3

About 6-(3,5-dimethylphenyl)sulfanyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

6-(3,5-dimethylphenyl)sulfanyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 142758610) has the molecular formula C15H13NO2S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 6-(3,5-dimethylphenyl)sulfanyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name6-(3,5-dimethylphenyl)sulfanyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
PubChem CID142758610
Molecular FormulaC15H13NO2S2
Molecular Weight303.41 g/mol
Exact Mass303.04
IUPAC Name6-(3,5-dimethylphenyl)sulfanyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCc1cc(C)cc(Sc2c(C(=O)O)[nH]c3ccsc23)c1
InChIInChI=1S/C15H13NO2S2/c1-8-5-9(2)7-10(6-8)20-14-12(15(17)18)16-11-3-4-19-13(11)14/h3-7,16H,1-2H3,(H,17,18)
InChIKeyZJVQCRZOBOSLDE-UHFFFAOYSA-N
XLogP4.70
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenyl)sulfanyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of 6-(3,5-dimethylphenyl)sulfanyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (CID 142758610) is 6-(3,5-dimethylphenyl)sulfanyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 6-(3,5-dimethylphenyl)sulfanyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 6-(3,5-dimethylphenyl)sulfanyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid is Cc1cc(C)cc(Sc2c(C(=O)O)[nH]c3ccsc23)c1.
What is the InChIKey of 6-(3,5-dimethylphenyl)sulfanyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is ZJVQCRZOBOSLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S2/c1-8-5-9(2)7-10(6-8)20-14-12(15(17)18)16-11-3-4-19-13(11)14/h3-7,16H,1-2H3,(H,17,18).
What are the key properties of 6-(3,5-dimethylphenyl)sulfanyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
6-(3,5-dimethylphenyl)sulfanyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid has a molecular weight of 303.41 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenyl)sulfanyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 142758610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).