4-hydroxy-3-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile

C19H12N2O4S3 — CID 54716832

IUPAC4-hydroxy-3-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccc(-c3csc4[nH]c(=O)c(C#N)c(O)c34)s2)cc1
InChIInChI=1S/C19H12N2O4S3/c1-28(24,25)11-4-2-10(3-5-11)14-6-7-15(27-14)13-9-26-19-16(13)17(22)12(8-20)18(23)21-19/h2-7,9H,1H3,(H2,21,22,23)
InChIKeyRDQRGWRCKHYPAQ-UHFFFAOYSA-N
MW428.52 g/mol
LogP3.97
Rot. Bonds3

About 4-hydroxy-3-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile

4-hydroxy-3-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 54716832) has the molecular formula C19H12N2O4S3 and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-hydroxy-3-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-3-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID54716832
Molecular FormulaC19H12N2O4S3
Molecular Weight428.52 g/mol
Exact Mass428.00
IUPAC Name4-hydroxy-3-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccc(-c3csc4[nH]c(=O)c(C#N)c(O)c34)s2)cc1
InChIInChI=1S/C19H12N2O4S3/c1-28(24,25)11-4-2-10(3-5-11)14-6-7-15(27-14)13-9-26-19-16(13)17(22)12(8-20)18(23)21-19/h2-7,9H,1H3,(H2,21,22,23)
InChIKeyRDQRGWRCKHYPAQ-UHFFFAOYSA-N
XLogP3.97
TPSA111.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-hydroxy-3-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile (CID 54716832) is 4-hydroxy-3-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-hydroxy-3-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-hydroxy-3-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile is CS(=O)(=O)c1ccc(-c2ccc(-c3csc4[nH]c(=O)c(C#N)c(O)c34)s2)cc1.
What is the InChIKey of 4-hydroxy-3-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is RDQRGWRCKHYPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O4S3/c1-28(24,25)11-4-2-10(3-5-11)14-6-7-15(27-14)13-9-26-19-16(13)17(22)12(8-20)18(23)21-19/h2-7,9H,1H3,(H2,21,22,23).
What are the key properties of 4-hydroxy-3-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile?
4-hydroxy-3-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 428.52 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 54716832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).