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

C22H21NO4S2 — CID 95055229

IUPAC(7R)-7-(3-ethoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1cccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)c1
InChIInChI=1S/C22H21NO4S2/c1-3-27-16-6-4-5-15(11-16)18-12-20(24)23-21-19(13-28-22(18)21)29(25,26)17-9-7-14(2)8-10-17/h4-11,13,18H,3,12H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyCMVLNMCEFBXYRY-GOSISDBHSA-N
MW427.55 g/mol
LogP4.76
Rot. Bonds5

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

(7R)-7-(3-ethoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95055229) has the molecular formula C22H21NO4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (7R)-7-(3-ethoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-7-(3-ethoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID95055229
Molecular FormulaC22H21NO4S2
Molecular Weight427.55 g/mol
Exact Mass427.09
IUPAC Name(7R)-7-(3-ethoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1cccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)c1
InChIInChI=1S/C22H21NO4S2/c1-3-27-16-6-4-5-15(11-16)18-12-20(24)23-21-19(13-28-22(18)21)29(25,26)17-9-7-14(2)8-10-17/h4-11,13,18H,3,12H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyCMVLNMCEFBXYRY-GOSISDBHSA-N
XLogP4.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-3-(4-methylphenyl)sulfonyl-7-(3-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055254
3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53032354
(7S)-3-(4-methylphenyl)sulfonyl-7-(3-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055258
(7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055219
(7S)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061688
(7S)-3-(4-methylphenyl)sulfonyl-7-(4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055224
(7R)-7-(3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055328
7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047450
(7S)-3-(4-chlorophenyl)sulfonyl-7-(4-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055277
7-(3,4-diethoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047524
(7S)-7-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055221
(7R)-3-(4-methylphenyl)sulfonyl-7-[4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061728

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-ethoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7R)-7-(3-ethoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95055229) is (7R)-7-(3-ethoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7R)-7-(3-ethoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7R)-7-(3-ethoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CCOc1cccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)c1.
What is the InChIKey of (7R)-7-(3-ethoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is CMVLNMCEFBXYRY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21NO4S2/c1-3-27-16-6-4-5-15(11-16)18-12-20(24)23-21-19(13-28-22(18)21)29(25,26)17-9-7-14(2)8-10-17/h4-11,13,18H,3,12H2,1-2H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (7R)-7-(3-ethoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7R)-7-(3-ethoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 427.55 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(3-ethoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95055229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).