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

C22H21NO5S2 — CID 53047450

IUPAC7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1ccc(C2CC(=O)Nc3c(S(=O)(=O)c4ccc(OC)cc4)csc32)cc1
InChIInChI=1S/C22H21NO5S2/c1-3-28-16-6-4-14(5-7-16)18-12-20(24)23-21-19(13-29-22(18)21)30(25,26)17-10-8-15(27-2)9-11-17/h4-11,13,18H,3,12H2,1-2H3,(H,23,24)
InChIKeyXNAZNMSKBWNIJT-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.46
Rot. Bonds6

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

7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 53047450) has the molecular formula C22H21NO5S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID53047450
Molecular FormulaC22H21NO5S2
Molecular Weight443.55 g/mol
Exact Mass443.09
IUPAC Name7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1ccc(C2CC(=O)Nc3c(S(=O)(=O)c4ccc(OC)cc4)csc32)cc1
InChIInChI=1S/C22H21NO5S2/c1-3-28-16-6-4-14(5-7-16)18-12-20(24)23-21-19(13-29-22(18)21)30(25,26)17-10-8-15(27-2)9-11-17/h4-11,13,18H,3,12H2,1-2H3,(H,23,24)
InChIKeyXNAZNMSKBWNIJT-UHFFFAOYSA-N
XLogP4.46
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 53047450) is 7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CCOc1ccc(C2CC(=O)Nc3c(S(=O)(=O)c4ccc(OC)cc4)csc32)cc1.
What is the InChIKey of 7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is XNAZNMSKBWNIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S2/c1-3-28-16-6-4-14(5-7-16)18-12-20(24)23-21-19(13-29-22(18)21)30(25,26)17-10-8-15(27-2)9-11-17/h4-11,13,18H,3,12H2,1-2H3,(H,23,24).
What are the key properties of 7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 443.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 53047450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).