3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C23H17NO3S2 — CID 53047313

IUPAC3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESO=C1CC(c2cccc3ccccc23)c2scc(S(=O)(=O)c3ccccc3)c2N1
InChIInChI=1S/C23H17NO3S2/c25-21-13-19(18-12-6-8-15-7-4-5-11-17(15)18)23-22(24-21)20(14-28-23)29(26,27)16-9-2-1-3-10-16/h1-12,14,19H,13H2,(H,24,25)
InChIKeyDMSWOZDVVFRAHI-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.21
Rot. Bonds3

About 3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 53047313) has the molecular formula C23H17NO3S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID53047313
Molecular FormulaC23H17NO3S2
Molecular Weight419.53 g/mol
Exact Mass419.06
IUPAC Name3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESO=C1CC(c2cccc3ccccc23)c2scc(S(=O)(=O)c3ccccc3)c2N1
InChIInChI=1S/C23H17NO3S2/c25-21-13-19(18-12-6-8-15-7-4-5-11-17(15)18)23-22(24-21)20(14-28-23)29(26,27)16-9-2-1-3-10-16/h1-12,14,19H,13H2,(H,24,25)
InChIKeyDMSWOZDVVFRAHI-UHFFFAOYSA-N
XLogP5.21
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 53047313) is 3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is O=C1CC(c2cccc3ccccc23)c2scc(S(=O)(=O)c3ccccc3)c2N1.
What is the InChIKey of 3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is DMSWOZDVVFRAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO3S2/c25-21-13-19(18-12-6-8-15-7-4-5-11-17(15)18)23-22(24-21)20(14-28-23)29(26,27)16-9-2-1-3-10-16/h1-12,14,19H,13H2,(H,24,25).
What are the key properties of 3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 419.53 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 53047313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).