3-(4-chlorophenyl)sulfonyl-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C20H16ClNO3S3 — CID 53047422

IUPAC3-(4-chlorophenyl)sulfonyl-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCSc1ccc(C2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1
InChIInChI=1S/C20H16ClNO3S3/c1-26-14-6-2-12(3-7-14)16-10-18(23)22-19-17(11-27-20(16)19)28(24,25)15-8-4-13(21)5-9-15/h2-9,11,16H,10H2,1H3,(H,22,23)
InChIKeyBDUTVJUJLLAPJX-UHFFFAOYSA-N
MW450.01 g/mol
LogP5.43
Rot. Bonds4

About 3-(4-chlorophenyl)sulfonyl-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

3-(4-chlorophenyl)sulfonyl-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 53047422) has the molecular formula C20H16ClNO3S3 and a molecular weight of 450.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID53047422
Molecular FormulaC20H16ClNO3S3
Molecular Weight450.01 g/mol
Exact Mass449.00
IUPAC Name3-(4-chlorophenyl)sulfonyl-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCSc1ccc(C2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1
InChIInChI=1S/C20H16ClNO3S3/c1-26-14-6-2-12(3-7-14)16-10-18(23)22-19-17(11-27-20(16)19)28(24,25)15-8-4-13(21)5-9-15/h2-9,11,16H,10H2,1H3,(H,22,23)
InChIKeyBDUTVJUJLLAPJX-UHFFFAOYSA-N
XLogP5.43
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.01
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 53047422) is 3-(4-chlorophenyl)sulfonyl-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CSc1ccc(C2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is BDUTVJUJLLAPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO3S3/c1-26-14-6-2-12(3-7-14)16-10-18(23)22-19-17(11-27-20(16)19)28(24,25)15-8-4-13(21)5-9-15/h2-9,11,16H,10H2,1H3,(H,22,23).
What are the key properties of 3-(4-chlorophenyl)sulfonyl-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
3-(4-chlorophenyl)sulfonyl-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 450.01 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 53047422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).